compound 9n [PMID: 18752940]   

GtoPdb Ligand ID: 5795

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.52
Molecular weight 428.22
XLogP 5.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(NC(=O)c1cnc2n(c1C)ncc2c1ccc(cc1)C(C)C)COc1ccccc1
Isomeric SMILES C[C@@H](NC(=O)c1cnc2n(c1C)ncc2c1ccc(cc1)C(C)C)COc1ccccc1
InChI InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1
InChI Key DJSWNINDPRRCLC-GOSISDBHSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel