quadazocine   Click here for help

GtoPdb Ligand ID: 1633

Synonyms: (-)-quadazocine | (-)-WIN 44,441
Compound class: Synthetic organic
Comment: ChEMBL represents the structure of quadazocine with different stereochemistry with the entry CHEMBL2111022.
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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 6
Topological polar surface area 40.54
Molecular weight 383.28
XLogP 5.33
No. Lipinski's rules broken 1
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Canonical SMILES O=C(CCC1(C)C2Cc3c(C1(C)CCN2C)cc(cc3)O)CCC1CCCC1
Isomeric SMILES O=C(CCC1(C)[C@H]2Cc3c([C@]1(C)CCN2C)cc(cc3)O)CCC1CCCC1
InChI InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25?/m1/s1
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Molecular structure representations generated using Open Babel