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| SMILES: | O=C(NC1CCCc2c1cccc2)C[NH+](C)C1CCCCC1 |
| InChI: | InChI=1/C19H28N2O/c1-21(16-10-3-2-4-11-16)14-19(22)20-18-13-7-9-15-8-5-6-12-17(15)18/h5-6,8,12,16,18H,2-4,7,9-11,13-14H2,1H3,(H,20,22)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.2651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.454 g/mol | logS: -3.77651 | SlogP: 2.12307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601501 | Sterimol/B1: 2.22271 | Sterimol/B2: 4.09386 | Sterimol/B3: 5.49303 | |||
| Sterimol/B4: 6.06799 | Sterimol/L: 17.2883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.43 | Positive charged surface: 451.464 | Negative charged surface: 136.966 | Volume: 327 | |||
| Hydrophobic surface: 530.894 | Hydrophilic surface: 57.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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