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| SMILES: | O(CCNC(=O)C(=O)NN\C(=C\C(=O)NCc1ccccc1)\C)C |
| InChI: | InChI=1/C16H22N4O4/c1-12(19-20-16(23)15(22)17-8-9-24-2)10-14(21)18-11-13-6-4-3-5-7-13/h3-7,10,19H,8-9,11H2,1-2H3,(H,17,22)(H,18,21)(H,20,23)/b12-10+ |
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Potential Energy Epot(MMFF94)=90.5246 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.376 g/mol | logS: -2.29481 | SlogP: -0.1436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284704 | Sterimol/B1: 2.20463 | Sterimol/B2: 3.62091 | Sterimol/B3: 3.75834 | |||
| Sterimol/B4: 9.51595 | Sterimol/L: 19.638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.128 | Positive charged surface: 446.09 | Negative charged surface: 214.038 | Volume: 317.875 | |||
| Hydrophobic surface: 484.926 | Hydrophilic surface: 175.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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