Synonyms: VU0488130-1
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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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0
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Rotatable bonds
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8
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Topological polar surface area
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85.53
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Molecular weight
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379.15
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XLogP
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2.79
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No. Lipinski's rules broken
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0
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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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CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C(c1ccccn1)C
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Isomeric SMILES
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CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)[C@H](c1ccccn1)C
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InChI
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InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1
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InChI Key
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JMYDHMCYZKRDPD-AWEZNQCLSA-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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