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| SMILES: | O=C(c1cc2nc([nH]c2cc1)-c1ccc(NC(=O)C2CCCCC2)cc1)c1ccccc1 |
| InChI: | InChI=1/C27H25N3O2/c31-25(18-7-3-1-4-8-18)21-13-16-23-24(17-21)30-26(29-23)19-11-14-22(15-12-19)28-27(32)20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20H,2,5-6,9-10H2,(H,28,32)(H,29,30) |
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Potential Energy Epot(MMFF94)=113.944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.516 g/mol | logS: -8.61966 | SlogP: 5.9797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0164835 | Sterimol/B1: 2.5616 | Sterimol/B2: 3.4474 | Sterimol/B3: 3.53611 | |||
| Sterimol/B4: 9.39686 | Sterimol/L: 22.1592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.009 | Positive charged surface: 447.458 | Negative charged surface: 283.551 | Volume: 413.5 | |||
| Hydrophobic surface: 630.159 | Hydrophilic surface: 100.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.