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| SMILES: | S=C(Nc1ccccc1CC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C22H26N4S/c1-3-16-7-4-5-9-18(16)25-22(27)26-12-6-8-17(14-26)21-23-19-11-10-15(2)13-20(19)24-21/h4-5,7,9-11,13,17H,3,6,8,12,14H2,1-2H3,(H,23,24)(H,25,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.544 g/mol | logS: -6.43322 | SlogP: 5.01009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507601 | Sterimol/B1: 3.31404 | Sterimol/B2: 3.7618 | Sterimol/B3: 4.03407 | |||
| Sterimol/B4: 7.45779 | Sterimol/L: 19.1268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.836 | Positive charged surface: 413.293 | Negative charged surface: 251.544 | Volume: 377 | |||
| Hydrophobic surface: 555.438 | Hydrophilic surface: 109.398 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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