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| SMILES: | O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)C[NH2+]C(C)(C)C |
| InChI: | InChI=1/C22H33N3O/c1-6-8-13-18-16(11-7-2)21(17-12-9-10-14-19(17)24-18)25-20(26)15-23-22(3,4)5/h9-10,12,14,23H,6-8,11,13,15H2,1-5H3,(H,24,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=84.2294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.534 g/mol | logS: -5.6362 | SlogP: 3.83024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834916 | Sterimol/B1: 2.22174 | Sterimol/B2: 2.89182 | Sterimol/B3: 5.85978 | |||
| Sterimol/B4: 10.0387 | Sterimol/L: 16.9875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.874 | Positive charged surface: 483.613 | Negative charged surface: 197.128 | Volume: 393.25 | |||
| Hydrophobic surface: 550.062 | Hydrophilic surface: 135.812 | |||||
| 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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