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| SMILES: | OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C1CCCCC1C |
| InChI: | InChI=1/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/p+1/t14-,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.2772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.481 g/mol | logS: -3.25557 | SlogP: 3.02754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762963 | Sterimol/B1: 3.11895 | Sterimol/B2: 3.83523 | Sterimol/B3: 4.18987 | |||
| Sterimol/B4: 7.60317 | Sterimol/L: 16.9069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.918 | Positive charged surface: 432.63 | Negative charged surface: 168.144 | Volume: 346 | |||
| Hydrophobic surface: 550.405 | Hydrophilic surface: 55.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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