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| SMILES: | s1c2nc(nc(NCC3N(CCC3)CC)c2c(C)c1C)-c1cccnc1 |
| InChI: | InChI=1/C20H25N5S/c1-4-25-10-6-8-16(25)12-22-19-17-13(2)14(3)26-20(17)24-18(23-19)15-7-5-9-21-11-15/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,22,23,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.6895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.521 g/mol | logS: -5.33925 | SlogP: 4.26634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047342 | Sterimol/B1: 2.45673 | Sterimol/B2: 4.38277 | Sterimol/B3: 5.57572 | |||
| Sterimol/B4: 9.26011 | Sterimol/L: 14.0729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.424 | Positive charged surface: 428.912 | Negative charged surface: 195.295 | Volume: 361.125 | |||
| Hydrophobic surface: 552.722 | Hydrophilic surface: 81.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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