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| SMILES: | n1c2c(CCCC2)c(NCCCN(CCC(C)C)CCC(C)C)c2c1cccc2 |
| InChI: | InChI=1/C26H41N3/c1-20(2)14-18-29(19-15-21(3)4)17-9-16-27-26-22-10-5-7-12-24(22)28-25-13-8-6-11-23(25)26/h5,7,10,12,20-21H,6,8-9,11,13-19H2,1-4H3,(H,27,28) |
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Potential Energy Epot(MMFF94)=118.192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.635 g/mol | logS: -6.07719 | SlogP: 6.30974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100055 | Sterimol/B1: 2.48617 | Sterimol/B2: 3.38009 | Sterimol/B3: 6.38173 | |||
| Sterimol/B4: 9.79608 | Sterimol/L: 16.9462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.701 | Positive charged surface: 571.513 | Negative charged surface: 197.252 | Volume: 443.25 | |||
| Hydrophobic surface: 659.11 | Hydrophilic surface: 113.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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