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| SMILES: | O=C(Nc1ccccc1)C([NH2+]C1CCCc2c1cccc2)C |
| InChI: | InChI=1/C19H22N2O/c1-14(19(22)21-16-10-3-2-4-11-16)20-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,14,18,20H,7,9,13H2,1H3,(H,21,22)/p+1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.8349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.406 g/mol | logS: -4.32549 | SlogP: 2.75007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0759751 | Sterimol/B1: 2.05273 | Sterimol/B2: 3.59005 | Sterimol/B3: 4.12608 | |||
| Sterimol/B4: 7.48334 | Sterimol/L: 17.1849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.763 | Positive charged surface: 362.906 | Negative charged surface: 202.857 | Volume: 312.625 | |||
| Hydrophobic surface: 511.617 | Hydrophilic surface: 54.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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