compound 56 [PMID: 8568816]   

GtoPdb Ligand ID: 5956

Synonyms: PD153035 Analog 56
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 56.27
Molecular weight 387.06
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
Isomeric SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
InChI InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
InChI Key YXOXHAUUTIOBDA-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel