purmorphamine   Click here for help

GtoPdb Ligand ID: 10356

Compound class: Synthetic organic
Comment: Smo receptor agonist
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 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.33
Molecular weight 520.26
XLogP 7.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
Isomeric SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
InChI InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
InChI Key FYBHCRQFSFYWPY-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