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| SMILES: | O=C1N(CC(=O)NC(=O)NC2CCCC2)C(=O)NC1(C)c1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C22H24N4O4/c1-22(17-12-6-8-14-7-2-5-11-16(14)17)19(28)26(21(30)25-22)13-18(27)24-20(29)23-15-9-3-4-10-15/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,25,30)(H2,23,24,27,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.0767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.458 g/mol | logS: -5.3645 | SlogP: 2.6867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044929 | Sterimol/B1: 2.06242 | Sterimol/B2: 4.64141 | Sterimol/B3: 5.55773 | |||
| Sterimol/B4: 5.83675 | Sterimol/L: 19.6536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.222 | Positive charged surface: 417.466 | Negative charged surface: 245.851 | Volume: 376.375 | |||
| Hydrophobic surface: 486.359 | Hydrophilic surface: 185.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.