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| SMILES: | Clc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncc(cc1)C)=CC(CC2=O)C |
| InChI: | InChI=1/C24H24ClN3O2/c1-13-4-9-20(26-12-13)28-24(30)21-15(3)27-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(25)8-6-16/h4-10,12,14,21-23H,11H2,1-3H3,(H,26,28,30)/t14-,21+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.9648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.928 g/mol | logS: -4.66468 | SlogP: 4.96542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124374 | Sterimol/B1: 2.59455 | Sterimol/B2: 4.40616 | Sterimol/B3: 5.3057 | |||
| Sterimol/B4: 9.00973 | Sterimol/L: 17.669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.38 | Positive charged surface: 399.107 | Negative charged surface: 274.273 | Volume: 395.75 | |||
| Hydrophobic surface: 561.871 | Hydrophilic surface: 111.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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