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| SMILES: | S(=O)(=O)(N(CC)CC)c1ccc(Nc2c3CCCCc3nc3c2cccc3)cc1 |
| InChI: | InChI=1/C23H27N3O2S/c1-3-26(4-2)29(27,28)18-15-13-17(14-16-18)24-23-19-9-5-7-11-21(19)25-22-12-8-6-10-20(22)23/h5,7,9,11,13-16H,3-4,6,8,10,12H2,1-2H3,(H,24,25) |
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Potential Energy Epot(MMFF94)=81.778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.554 g/mol | logS: -5.25053 | SlogP: 4.88764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106151 | Sterimol/B1: 2.72898 | Sterimol/B2: 4.15675 | Sterimol/B3: 5.74064 | |||
| Sterimol/B4: 8.21391 | Sterimol/L: 16.4907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.415 | Positive charged surface: 421.761 | Negative charged surface: 233.064 | Volume: 396.375 | |||
| Hydrophobic surface: 533.482 | Hydrophilic surface: 123.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.