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| SMILES: | Clc1cc(Nc2nc(nc3n(cnc23)CC)NC2CCCCC2N)ccc1 |
| InChI: | InChI=1/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.9613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.903 g/mol | logS: -5.40451 | SlogP: 4.1914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147555 | Sterimol/B1: 3.35676 | Sterimol/B2: 4.7305 | Sterimol/B3: 5.37923 | |||
| Sterimol/B4: 9.27561 | Sterimol/L: 13.6985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.761 | Positive charged surface: 434.354 | Negative charged surface: 203.408 | Volume: 364.875 | |||
| Hydrophobic surface: 491.023 | Hydrophilic surface: 146.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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