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| SMILES: | O=C(NC(CC(C)C)C(=O)N\C(=C/c1ccccc1)\C(=O)NCC(=O)[O-])C(NC)C |
| InChI: | InChI=1/C21H30N4O5/c1-13(2)10-16(24-19(28)14(3)22-4)21(30)25-17(20(29)23-12-18(26)27)11-15-8-6-5-7-9-15/h5-9,11,13-14,16,22H,10,12H2,1-4H3,(H,23,29)(H,24,28)(H,25,30)(H,26,27)/p-1/b17-11+/t14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.6481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.486 g/mol | logS: -4.35738 | SlogP: -0.8514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107625 | Sterimol/B1: 2.96268 | Sterimol/B2: 3.07561 | Sterimol/B3: 5.10789 | |||
| Sterimol/B4: 11.0984 | Sterimol/L: 18.4877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.484 | Positive charged surface: 478.985 | Negative charged surface: 271.499 | Volume: 412.25 | |||
| Hydrophobic surface: 503.65 | Hydrophilic surface: 246.834 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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