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| SMILES: | O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH2+]C1CCCCC1 |
| InChI: | InChI=1/C24H35N3O/c1-3-5-15-21-19(11-4-2)24(20-14-9-10-16-22(20)26-21)27-23(28)17-25-18-12-7-6-8-13-18/h9-10,14,16,18,25H,3-8,11-13,15,17H2,1-2H3,(H,26,27,28)/p+1 |
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Potential Energy Epot(MMFF94)=76.5302 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.572 g/mol | logS: -6.12571 | SlogP: 4.36444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06247 | Sterimol/B1: 2.2153 | Sterimol/B2: 2.87879 | Sterimol/B3: 5.97012 | |||
| Sterimol/B4: 10.051 | Sterimol/L: 18.9046 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.609 | Positive charged surface: 541.265 | Negative charged surface: 177.608 | Volume: 415.625 | |||
| Hydrophobic surface: 626.807 | Hydrophilic surface: 97.802 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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