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| SMILES: | O=C(Nc1cc(ccc1)C)c1cc(NC(=O)c2ccccc2)ccc1N1CCCCC1 |
| InChI: | InChI=1/C26H27N3O2/c1-19-9-8-12-21(17-19)28-26(31)23-18-22(27-25(30)20-10-4-2-5-11-20)13-14-24(23)29-15-6-3-7-16-29/h2,4-5,8-14,17-18H,3,6-7,15-16H2,1H3,(H,27,30)(H,28,31) |
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Potential Energy Epot(MMFF94)=170.913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.521 g/mol | logS: -6.48034 | SlogP: 5.48992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508737 | Sterimol/B1: 2.24458 | Sterimol/B2: 3.20194 | Sterimol/B3: 4.03092 | |||
| Sterimol/B4: 12.7895 | Sterimol/L: 18.1533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.506 | Positive charged surface: 460.2 | Negative charged surface: 266.306 | Volume: 413.625 | |||
| Hydrophobic surface: 658.461 | Hydrophilic surface: 68.045 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.