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| SMILES: | Clc1ccc(cc1)CN/C(=N\C(=O)NC1CCCCC1)/Nc1nc(cc(n1)C)C |
| InChI: | InChI=1/C21H27ClN6O/c1-14-12-15(2)25-20(24-14)27-19(23-13-16-8-10-17(22)11-9-16)28-21(29)26-18-6-4-3-5-7-18/h8-12,18H,3-7,13H2,1-2H3,(H3,23,24,25,26,27,28,29) |
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Potential Energy Epot(MMFF94)=33.8841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.941 g/mol | logS: -5.8562 | SlogP: 4.61324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0954729 | Sterimol/B1: 2.10559 | Sterimol/B2: 4.27535 | Sterimol/B3: 7.13072 | |||
| Sterimol/B4: 8.44052 | Sterimol/L: 19.022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.385 | Positive charged surface: 462.691 | Negative charged surface: 261.693 | Volume: 395.5 | |||
| Hydrophobic surface: 608.408 | Hydrophilic surface: 115.977 | |||||
| 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.