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| SMILES: | O=C1N(CCCCCC(=O)NC(C(C)C)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C24H28N2O3/c1-17(2)22(18-11-5-3-6-12-18)25-21(27)15-7-4-10-16-26-23(28)19-13-8-9-14-20(19)24(26)29/h3,5-6,8-9,11-14,17,22H,4,7,10,15-16H2,1-2H3,(H,25,27)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.499 g/mol | logS: -5.09318 | SlogP: 4.452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0401026 | Sterimol/B1: 2.48243 | Sterimol/B2: 3.63492 | Sterimol/B3: 4.11055 | |||
| Sterimol/B4: 6.55894 | Sterimol/L: 22.0094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.618 | Positive charged surface: 449.074 | Negative charged surface: 264.544 | Volume: 398.625 | |||
| Hydrophobic surface: 577.489 | Hydrophilic surface: 136.129 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.