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| SMILES: | Clc1ccc(cc1)C1C2C(=NC(=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/h4-9,12,14,21-23H,3,10-11H2,1-2H3,(H,26,28,30)/t14-,21+,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.928 g/mol | logS: -4.8495 | SlogP: 4.96542 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124534 | Sterimol/B1: 3.54346 | Sterimol/B2: 5.44495 | Sterimol/B3: 5.47481 | |||
| Sterimol/B4: 6.27452 | Sterimol/L: 17.9882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.087 | Positive charged surface: 412.971 | Negative charged surface: 265.116 | Volume: 396.75 | |||
| Hydrophobic surface: 567.01 | Hydrophilic surface: 111.077 | |||||
| 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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