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| SMILES: | [NH+](CCC(C)C)(CCC(C)C)CCCNc1c2CCCCc2nc2c1cccc2 |
| 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)/p+1 |
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Potential Energy Epot(MMFF94)=75.2979 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.643 g/mol | logS: -6.0528 | SlogP: 4.89264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0891229 | Sterimol/B1: 2.36408 | Sterimol/B2: 3.1153 | Sterimol/B3: 6.53965 | |||
| Sterimol/B4: 10.2075 | Sterimol/L: 16.8926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.782 | Positive charged surface: 599.126 | Negative charged surface: 188.604 | Volume: 457 | |||
| Hydrophobic surface: 673.928 | Hydrophilic surface: 118.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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