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| SMILES: | O(CC)c1cc(ccc1OCCC)C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C24H29N3O4/c1-4-13-31-19-12-11-18(14-20(19)30-5-2)22-21(16(3)26-24(29)27-22)23(28)25-15-17-9-7-6-8-10-17/h6-12,14,22H,4-5,13,15H2,1-3H3,(H,25,28)(H2,26,27,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.8792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.513 g/mol | logS: -5.00681 | SlogP: 4.1803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.444037 | Sterimol/B1: 2.17311 | Sterimol/B2: 5.70333 | Sterimol/B3: 7.27093 | |||
| Sterimol/B4: 9.71612 | Sterimol/L: 15.529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.955 | Positive charged surface: 468.316 | Negative charged surface: 253.639 | Volume: 416.5 | |||
| Hydrophobic surface: 536.403 | Hydrophilic surface: 185.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.