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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)N |
| InChI: | InChI=1/C17H24N4O5/c1-11(2)15(16(24)20-9-14(23)19-8-13(18)22)21-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.0228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -2.96228 | SlogP: -0.0785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.038729 | Sterimol/B1: 2.11334 | Sterimol/B2: 2.91578 | Sterimol/B3: 4.96605 | |||
| Sterimol/B4: 8.06379 | Sterimol/L: 21.8462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.149 | Positive charged surface: 443.646 | Negative charged surface: 232.503 | Volume: 344.625 | |||
| Hydrophobic surface: 388.648 | Hydrophilic surface: 287.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.