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| SMILES: | O1c2cc(ccc2OC1)C1C2C(=NC(=C)C1C(=O)Nc1nc(ccc1)C)CCCC2=O |
| InChI: | InChI=1/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,21-23H,2,4,6-7,12H2,1H3,(H,25,27,29)/t21-,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=144.619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.465 g/mol | logS: -3.70801 | SlogP: 3.79472 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.112559 | Sterimol/B1: 2.84039 | Sterimol/B2: 5.2436 | Sterimol/B3: 6.01534 | |||
| Sterimol/B4: 6.37436 | Sterimol/L: 16.146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.582 | Positive charged surface: 428.829 | Negative charged surface: 199.753 | Volume: 384.625 | |||
| Hydrophobic surface: 489.228 | Hydrophilic surface: 139.354 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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