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| SMILES: | n1c(NC2CCCCC2)c2c(nc1N1CCN(CC1)Cc1ccccc1)n(nc2)C |
| InChI: | InChI=1/C23H31N7/c1-28-22-20(16-24-28)21(25-19-10-6-3-7-11-19)26-23(27-22)30-14-12-29(13-15-30)17-18-8-4-2-5-9-18/h2,4-5,8-9,16,19H,3,6-7,10-15,17H2,1H3,(H,25,26,27) |
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Potential Energy Epot(MMFF94)=112.939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.55 g/mol | logS: -5.15161 | SlogP: 4.0557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081051 | Sterimol/B1: 2.11475 | Sterimol/B2: 3.24041 | Sterimol/B3: 4.8078 | |||
| Sterimol/B4: 12.455 | Sterimol/L: 15.8662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.843 | Positive charged surface: 568.955 | Negative charged surface: 141.327 | Volume: 409.75 | |||
| Hydrophobic surface: 648.312 | Hydrophilic surface: 67.531 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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