S20928   Click here for help

GtoPdb Ligand ID: 1360

Synonyms: S 20928 | S-20928
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 29.1
Molecular weight 253.15
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CCC1)NCCc1cccc2c1cccc2
Isomeric SMILES O=C(C1CCC1)NCCc1cccc2c1cccc2
InChI InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)
InChI Key GLXSBZGTGMPDKH-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]