meclinertant   

GtoPdb Ligand ID: 1582

Synonyms: reminertant | SR-48692 | SR48692
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 115.05
Molecular weight 586.2
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
Isomeric SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
InChI InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
InChI Key DYLJVOXRWLXDIG-UHFFFAOYSA-N