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| SMILES: | O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1 |
| InChI: | InChI=1/C24H35N3O4/c1-8-31-22(29)20-16(3)27(7)23(30)26-21(20)17-10-9-11-18(13-17)25-19(28)12-15(2)14-24(4,5)6/h9-11,13,15,21H,8,12,14H2,1-7H3,(H,25,28)(H,26,30)/t15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.561 g/mol | logS: -6.24132 | SlogP: 4.7162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554352 | Sterimol/B1: 2.38707 | Sterimol/B2: 2.52821 | Sterimol/B3: 4.85045 | |||
| Sterimol/B4: 7.8427 | Sterimol/L: 20.0906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.435 | Positive charged surface: 500.025 | Negative charged surface: 217.41 | Volume: 432.5 | |||
| Hydrophobic surface: 522.773 | Hydrophilic surface: 194.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.