S24773   

GtoPdb Ligand ID: 1354

Synonyms: S 24773 | S-24773
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 64.35
Molecular weight 334.17
XLogP 3.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)N
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)N
InChI InChI=1S/C21H22N2O2/c1-14(24)23-9-8-17-11-18(15-4-3-5-19(22)12-15)10-16-6-7-20(25-2)13-21(16)17/h3-7,10-13H,8-9,22H2,1-2H3,(H,23,24)
InChI Key RUYDBTKHRKQOLY-UHFFFAOYSA-N
References
1. Audinot V, Mailliet F, Lahaye-Brasseur C, Bonnaud A, Le Gall A, Amossé C, Dromaint S, Rodriguez M, Nagel N, Galizzi JP et al.. (2003)
New selective ligands of human cloned melatonin MT1 and MT2 receptors.
Naunyn Schmiedebergs Arch. Pharmacol., 367 (6): 553-61. [PMID:12764576]