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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)=102.648 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: 0.10097 | Sterimol/B1: 2.93127 | Sterimol/B2: 4.88353 | Sterimol/B3: 5.07403 | |||
| Sterimol/B4: 8.7441 | Sterimol/L: 17.0198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.684 | Positive charged surface: 397.669 | Negative charged surface: 281.015 | Volume: 397.75 | |||
| Hydrophobic surface: 565.392 | Hydrophilic surface: 113.292 | |||||
| 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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