A-582941   

GtoPdb Ligand ID: 3995

Synonyms: A 582941 | A582941
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 32.26
Molecular weight 280.17
XLogP 2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CC2C(C1)CN(C2)c1ccc(nn1)c1ccccc1
Isomeric SMILES CN1CC2C(C1)CN(C2)c1ccc(nn1)c1ccccc1
InChI InChI=1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3
InChI Key GTMRUYCIJSNXGB-UHFFFAOYSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel