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| SMILES: | O(CCN(C(C(=O)NC1CCCC1)c1ccc(cc1)C)C(=O)CCCC(=O)Nc1ncccc1)C |
| InChI: | InChI=1/C27H36N4O4/c1-20-13-15-21(16-14-20)26(27(34)29-22-8-3-4-9-22)31(18-19-35-2)25(33)12-7-11-24(32)30-23-10-5-6-17-28-23/h5-6,10,13-17,22,26H,3-4,7-9,11-12,18-19H2,1-2H3,(H,29,34)(H,28,30,32)/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=144.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.609 g/mol | logS: -4.18523 | SlogP: 3.86942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0876381 | Sterimol/B1: 2.11622 | Sterimol/B2: 3.95591 | Sterimol/B3: 5.44725 | |||
| Sterimol/B4: 11.3918 | Sterimol/L: 22.2466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.233 | Positive charged surface: 613.083 | Negative charged surface: 227.15 | Volume: 478.375 | |||
| Hydrophobic surface: 737.755 | Hydrophilic surface: 102.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.