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| SMILES: | Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C(C)(C)C)/Nc2nc(cc(n2)C)C)cc1 |
| InChI: | InChI=1/C22H27ClN6O/c1-13-10-14(2)27-21(26-13)29-20(28-19(30)22(3,4)5)24-9-8-15-12-25-18-7-6-16(23)11-17(15)18/h6-7,10-12,25H,8-9H2,1-5H3,(H2,24,26,27,28,29,30) |
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Potential Energy Epot(MMFF94)=33.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.952 g/mol | logS: -5.50788 | SlogP: 4.40101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.092165 | Sterimol/B1: 4.977 | Sterimol/B2: 5.57543 | Sterimol/B3: 6.03785 | |||
| Sterimol/B4: 7.68086 | Sterimol/L: 16.9287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.624 | Positive charged surface: 438.088 | Negative charged surface: 283.228 | Volume: 411.5 | |||
| Hydrophobic surface: 559.925 | Hydrophilic surface: 165.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.