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| SMILES: | O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C24H28N2O4/c1-16-9-8-14-20(17(16)2)25-22(27)15-30-24(29)19-12-6-7-13-21(19)26-23(28)18-10-4-3-5-11-18/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.498 g/mol | logS: -6.0973 | SlogP: 4.0366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422842 | Sterimol/B1: 2.45764 | Sterimol/B2: 5.30314 | Sterimol/B3: 6.36565 | |||
| Sterimol/B4: 6.7939 | Sterimol/L: 19.6595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.734 | Positive charged surface: 455.243 | Negative charged surface: 257.491 | Volume: 401.625 | |||
| Hydrophobic surface: 580.439 | Hydrophilic surface: 132.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.