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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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2
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Rotatable bonds
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9
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Topological polar surface area
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67.66
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Molecular weight
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494.27
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XLogP
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8.24
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCc1ccccc1n1nc(cc1Oc1ccccc1NC(=O)Nc1ccc(cc1)C1CCCCC1)C
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Isomeric SMILES
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CCc1ccccc1n1nc(cc1Oc1ccccc1NC(=O)Nc1ccc(cc1)C1CCCCC1)C
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InChI
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InChI=1S/C31H34N4O2/c1-3-23-11-7-9-15-28(23)35-30(21-22(2)34-35)37-29-16-10-8-14-27(29)33-31(36)32-26-19-17-25(18-20-26)24-12-5-4-6-13-24/h7-11,14-21,24H,3-6,12-13H2,1-2H3,(H2,32,33,36)
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InChI Key
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BLOWXIFVYOKSMX-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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