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| SMILES: | O(CC(O)C[NH2+]C(CC)C)c1ccc(NC(=O)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C20H33N3O3/c1-3-15(2)21-13-18(24)14-26-19-11-9-17(10-12-19)23-20(25)22-16-7-5-4-6-8-16/h9-12,15-16,18,21,24H,3-8,13-14H2,1-2H3,(H2,22,23,25)/p+1/t15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.51 g/mol | logS: -3.34591 | SlogP: 2.2424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0179429 | Sterimol/B1: 2.28277 | Sterimol/B2: 2.68349 | Sterimol/B3: 3.84696 | |||
| Sterimol/B4: 5.33074 | Sterimol/L: 24.3582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.016 | Positive charged surface: 550.516 | Negative charged surface: 173.5 | Volume: 381.125 | |||
| Hydrophobic surface: 576.354 | Hydrophilic surface: 147.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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