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| SMILES: | Clc1cc(ccc1Cl)-c1c(nc(nc1Cl)NC(=O)C)CCc1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C22H19Cl3N4O2/c1-12(30)26-16-7-3-14(4-8-16)5-10-19-20(15-6-9-17(23)18(24)11-15)21(25)29-22(28-19)27-13(2)31/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,30)(H,27,28,29,31) |
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Potential Energy Epot(MMFF94)=76.0905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.779 g/mol | logS: -8.26621 | SlogP: 5.80574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411205 | Sterimol/B1: 3.57105 | Sterimol/B2: 4.22104 | Sterimol/B3: 4.70309 | |||
| Sterimol/B4: 10.2747 | Sterimol/L: 18.8946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.619 | Positive charged surface: 349.694 | Negative charged surface: 379.789 | Volume: 412.25 | |||
| Hydrophobic surface: 587.412 | Hydrophilic surface: 143.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.