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| SMILES: | O=C(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)C)CCC1CCCC1 |
| InChI: | InChI=1/C25H36N4O2/c1-18-10-6-9-13-20(18)29-22(16-21(27-29)25(2,3)4)26-23(30)17-28(5)24(31)15-14-19-11-7-8-12-19/h6,9-10,13,16,19H,7-8,11-12,14-15,17H2,1-5H3,(H,26,30) |
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Potential Energy Epot(MMFF94)=130.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.589 g/mol | logS: -5.88108 | SlogP: 4.84552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721617 | Sterimol/B1: 2.49359 | Sterimol/B2: 5.86382 | Sterimol/B3: 6.67615 | |||
| Sterimol/B4: 7.07305 | Sterimol/L: 19.1691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.401 | Positive charged surface: 546.565 | Negative charged surface: 230.836 | Volume: 445.5 | |||
| Hydrophobic surface: 662.515 | Hydrophilic surface: 114.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.