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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NN)CO |
| InChI: | InChI=1/C17H26N4O5/c1-17(2,3)26-16(25)20-12(9-11-7-5-4-6-8-11)14(23)19-13(10-22)15(24)21-18/h4-8,12-13,22H,9-10,18H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.418 g/mol | logS: -2.87945 | SlogP: -0.41063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.092337 | Sterimol/B1: 3.82466 | Sterimol/B2: 3.99032 | Sterimol/B3: 4.91675 | |||
| Sterimol/B4: 5.70102 | Sterimol/L: 17.2162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.429 | Positive charged surface: 422.119 | Negative charged surface: 196.31 | Volume: 344.5 | |||
| Hydrophobic surface: 343.342 | Hydrophilic surface: 275.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.