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| SMILES: | OCC1C2CC3[NH+](CC2CC)CCC23C1Nc1c2cccc1 |
| InChI: | InChI=1/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.6818 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.438 g/mol | logS: -2.70677 | SlogP: 1.0439 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186713 | Sterimol/B1: 3.2079 | Sterimol/B2: 4.68153 | Sterimol/B3: 4.69112 | |||
| Sterimol/B4: 5.75187 | Sterimol/L: 14.427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.66 | Positive charged surface: 380.922 | Negative charged surface: 118.739 | Volume: 306.25 | |||
| Hydrophobic surface: 406.703 | Hydrophilic surface: 92.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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