PSAB-OFP   

GtoPdb Ligand ID: 3968

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 25.36
Molecular weight 292.16
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES c1ccc(cc1)c1cnc2c(c1)CC1(O2)CN2CCC1CC2
Isomeric SMILES c1ccc(cc1)c1cnc2c(c1)C[C@]1(O2)CN2CCC1CC2
InChI InChI=1S/C19H20N2O/c1-2-4-14(5-3-1)16-10-15-11-19(22-18(15)20-12-16)13-21-8-6-17(19)7-9-21/h1-5,10,12,17H,6-9,11,13H2/t19-/m0/s1
InChI Key GIRLVGYIIVFTLI-IBGZPJMESA-N