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| SMILES: | O(C(C)(C)C)C(=O)NCC(=O)NC(NC(=O)C(CC(C)C)C(=O)N)Cc1ccccc1 |
| InChI: | InChI=1/C22H34N4O5/c1-14(2)11-16(19(23)28)20(29)26-17(12-15-9-7-6-8-10-15)25-18(27)13-24-21(30)31-22(3,4)5/h6-10,14,16-17H,11-13H2,1-5H3,(H2,23,28)(H,24,30)(H,25,27)(H,26,29)/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.2636 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.537 g/mol | logS: -4.78471 | SlogP: 1.45987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627776 | Sterimol/B1: 2.37931 | Sterimol/B2: 2.90703 | Sterimol/B3: 4.50899 | |||
| Sterimol/B4: 11.373 | Sterimol/L: 18.5154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.668 | Positive charged surface: 508.634 | Negative charged surface: 250.034 | Volume: 430.375 | |||
| Hydrophobic surface: 485.374 | Hydrophilic surface: 273.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.