compound 36 [PMID: 17936624]   Click here for help

GtoPdb Ligand ID: 6445

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 44.24
Molecular weight 280.12
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc(OC)cc(c1)c1ncc2c(c1)nc(cc2)C
Isomeric SMILES COc1cc(OC)cc(c1)c1ncc2c(c1)nc(cc2)C
InChI InChI=1S/C17H16N2O2/c1-11-4-5-12-10-18-16(9-17(12)19-11)13-6-14(20-2)8-15(7-13)21-3/h4-10H,1-3H3
InChI Key AWGMVVADCJSVIO-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel