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| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C(C)C |
| InChI: | InChI=1/C24H28N2O3/c1-17(2)19-12-10-18(11-13-19)15-22(24(28)25-16-21-9-6-14-29-21)26-23(27)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,17,21H,6,9,14,16H2,1-2H3,(H,25,28)(H,26,27)/b22-15-/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.499 g/mol | logS: -6.24223 | SlogP: 3.8761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523995 | Sterimol/B1: 2.79455 | Sterimol/B2: 4.24325 | Sterimol/B3: 4.9215 | |||
| Sterimol/B4: 8.2109 | Sterimol/L: 19.1489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.307 | Positive charged surface: 461.712 | Negative charged surface: 247.594 | Volume: 396.25 | |||
| Hydrophobic surface: 599.143 | Hydrophilic surface: 110.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.