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| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC2CCCCC2)C(=O)C2C1C1CC2CC1 |
| InChI: | InChI=1/C24H30N2O3/c27-22(25-18-9-5-2-6-10-18)19(13-15-7-3-1-4-8-15)26-23(28)20-16-11-12-17(14-16)21(20)24(26)29/h1,3-4,7-8,16-21H,2,5-6,9-14H2,(H,25,27)/t16-,17+,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.1573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.515 g/mol | logS: -5.17531 | SlogP: 3.07767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0964304 | Sterimol/B1: 2.64527 | Sterimol/B2: 3.50689 | Sterimol/B3: 4.39616 | |||
| Sterimol/B4: 10.3031 | Sterimol/L: 15.5487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.368 | Positive charged surface: 443.685 | Negative charged surface: 194.683 | Volume: 387.25 | |||
| Hydrophobic surface: 576.643 | Hydrophilic surface: 61.725 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.