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| SMILES: | O(CC(O)C[NH2+]C\C=C\C)c1ccc(NC(=O)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C20H31N3O3/c1-2-3-13-21-14-18(24)15-26-19-11-9-17(10-12-19)23-20(25)22-16-7-5-4-6-8-16/h2-3,9-12,16,18,21,24H,4-8,13-15H2,1H3,(H2,22,23,25)/p+1/b3-2+/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.5038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.494 g/mol | logS: -3.31635 | SlogP: 2.02 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0193106 | Sterimol/B1: 2.49715 | Sterimol/B2: 2.75069 | Sterimol/B3: 4.23949 | |||
| Sterimol/B4: 6.0704 | Sterimol/L: 24.821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.948 | Positive charged surface: 550.57 | Negative charged surface: 179.378 | Volume: 377.125 | |||
| Hydrophobic surface: 580.507 | Hydrophilic surface: 149.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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