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| SMILES: | O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C18H22N4O4/c1-11(2)19-16(25)20-14(23)10-22-15(24)18(21-17(22)26)9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,21,26)(H2,19,20,23,25)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.6793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.398 g/mol | logS: -3.75877 | SlogP: 1.31567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044261 | Sterimol/B1: 3.71309 | Sterimol/B2: 4.06874 | Sterimol/B3: 4.51458 | |||
| Sterimol/B4: 5.97041 | Sterimol/L: 18.4528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.527 | Positive charged surface: 392.171 | Negative charged surface: 219.355 | Volume: 332.25 | |||
| Hydrophobic surface: 393.074 | Hydrophilic surface: 218.453 | |||||
| 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.