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| SMILES: | O1CCCC1CNC=1NC(CC(=O)N=1)C(=O)Nc1ccc(Oc2ccccc2)cc1 |
| InChI: | InChI=1/C22H24N4O4/c27-20-13-19(25-22(26-20)23-14-18-7-4-12-29-18)21(28)24-15-8-10-17(11-9-15)30-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,24,28)(H2,23,25,26,27)/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.458 g/mol | logS: -4.59133 | SlogP: 2.4305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336277 | Sterimol/B1: 2.1576 | Sterimol/B2: 4.403 | Sterimol/B3: 5.70131 | |||
| Sterimol/B4: 5.77525 | Sterimol/L: 23.3713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.331 | Positive charged surface: 475.297 | Negative charged surface: 244.034 | Volume: 382.375 | |||
| Hydrophobic surface: 566.969 | Hydrophilic surface: 152.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.