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| SMILES: | O=C(NC(C1CCCC1)c1ccccc1)C([NH2+]CCC)C |
| InChI: | InChI=1/C18H28N2O/c1-3-13-19-14(2)18(21)20-17(16-11-7-8-12-16)15-9-5-4-6-10-15/h4-6,9-10,14,16-17,19H,3,7-8,11-13H2,1-2H3,(H,20,21)/p+1/t14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.2068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.443 g/mol | logS: -3.7889 | SlogP: 2.4915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0950259 | Sterimol/B1: 3.43666 | Sterimol/B2: 4.32817 | Sterimol/B3: 5.07666 | |||
| Sterimol/B4: 7.24303 | Sterimol/L: 15.9255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.339 | Positive charged surface: 435.048 | Negative charged surface: 159.29 | Volume: 324.5 | |||
| Hydrophobic surface: 506.594 | Hydrophilic surface: 87.745 | |||||
| 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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