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| SMILES: | O=C(Nc1c2CCCCc2nc2c1cccc2)C[NH+](CC)CC |
| InChI: | InChI=1/C19H25N3O/c1-3-22(4-2)13-18(23)21-19-14-9-5-7-11-16(14)20-17-12-8-6-10-15(17)19/h5,7,9,11H,3-4,6,8,10,12-13H2,1-2H3,(H,20,21,23)/p+1 |
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Potential Energy Epot(MMFF94)=76.3188 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.437 g/mol | logS: -3.79224 | SlogP: 1.97674 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557589 | Sterimol/B1: 2.34023 | Sterimol/B2: 4.34199 | Sterimol/B3: 4.64044 | |||
| Sterimol/B4: 8.10486 | Sterimol/L: 14.6607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.798 | Positive charged surface: 418.563 | Negative charged surface: 159.044 | Volume: 329.625 | |||
| Hydrophobic surface: 486.655 | Hydrophilic surface: 96.143 | |||||
| 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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