compound 19 [PMID: 18754614]   

GtoPdb Ligand ID: 3074

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 32.7
Molecular weight 387.08
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc(cc1)c1ccc(cc1)C1(O)OCC2N(C1)CCCC2
Isomeric SMILES Brc1ccc(cc1)c1ccc(cc1)C1(O)OCC2N(C1)CCCC2
InChI InChI=1S/C20H22BrNO2/c21-18-10-6-16(7-11-18)15-4-8-17(9-5-15)20(23)14-22-12-2-1-3-19(22)13-24-20/h4-11,19,23H,1-3,12-14H2
InChI Key IFRLXVCJEQULMZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[4-(4-bromophenyl)phenyl]-octahydropyrido[2,1-c]morpholin-3-ol
Database Links
ChEMBL Ligand CHEMBL494913
GtoPdb PubChem SID 135649722
PubChem CID 25108303
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