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| SMILES: | O(C(=O)c1ccccc1C(=O)N(C)C1CCCCC1)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H36N2O4/c1-17-10-9-15-22(18(17)2)26-23(28)16-31-25(30)21-14-8-7-13-20(21)24(29)27(3)19-11-5-4-6-12-19/h7-8,13-14,17-19,22H,4-6,9-12,15-16H2,1-3H3,(H,26,28)/t17-,18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.573 g/mol | logS: -5.63859 | SlogP: 4.189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0349389 | Sterimol/B1: 2.53538 | Sterimol/B2: 4.29557 | Sterimol/B3: 5.28235 | |||
| Sterimol/B4: 8.74426 | Sterimol/L: 20.5409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.569 | Positive charged surface: 541.316 | Negative charged surface: 201.253 | Volume: 435 | |||
| Hydrophobic surface: 622.116 | Hydrophilic surface: 120.453 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.