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| SMILES: | Clc1cc(-n2cc(c3c2ncnc3NCC2OCCC2)-c2ccccc2)ccc1C |
| InChI: | InChI=1/C24H23ClN4O/c1-16-9-10-18(12-21(16)25)29-14-20(17-6-3-2-4-7-17)22-23(27-15-28-24(22)29)26-13-19-8-5-11-30-19/h2-4,6-7,9-10,12,14-15,19H,5,8,11,13H2,1H3,(H,26,27,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.928 g/mol | logS: -7.65645 | SlogP: 5.64022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443192 | Sterimol/B1: 3.46097 | Sterimol/B2: 3.93994 | Sterimol/B3: 5.13687 | |||
| Sterimol/B4: 6.72985 | Sterimol/L: 19.214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.509 | Positive charged surface: 443.053 | Negative charged surface: 247.281 | Volume: 399.75 | |||
| Hydrophobic surface: 620.689 | Hydrophilic surface: 74.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.