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| SMILES: | Clc1cc2nc(nc(NCCNC(=O)Nc3cc(OC)ccc3)c2cc1)C1CC1 |
| InChI: | InChI=1/C21H22ClN5O2/c1-29-16-4-2-3-15(12-16)25-21(28)24-10-9-23-20-17-8-7-14(22)11-18(17)26-19(27-20)13-5-6-13/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,23,26,27)(H2,24,25,28) |
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Potential Energy Epot(MMFF94)=70.7156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.893 g/mol | logS: -5.15825 | SlogP: 4.4028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0131335 | Sterimol/B1: 2.3311 | Sterimol/B2: 3.71351 | Sterimol/B3: 5.23292 | |||
| Sterimol/B4: 6.94285 | Sterimol/L: 21.953 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.364 | Positive charged surface: 456.867 | Negative charged surface: 263.365 | Volume: 383.625 | |||
| Hydrophobic surface: 563.976 | Hydrophilic surface: 161.388 | |||||
| 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.