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| SMILES: | O1c2cc(ccc2OC1)C1C2C(N=C(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/h3,5-6,8-11,21-23H,4,7,12H2,1-2H3,(H,25,27,29)/t21-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.465 g/mol | logS: -3.52319 | SlogP: 3.79472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128129 | Sterimol/B1: 3.56203 | Sterimol/B2: 3.64739 | Sterimol/B3: 5.54494 | |||
| Sterimol/B4: 7.36819 | Sterimol/L: 18.2779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.028 | Positive charged surface: 419.818 | Negative charged surface: 238.209 | Volume: 383.875 | |||
| Hydrophobic surface: 507.197 | Hydrophilic surface: 150.831 | |||||
| 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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