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| SMILES: | O=C1NC(=CC=C1)C1CC(C2[NH+](C1)CCCC2)CO |
| InChI: | InChI=1/C15H22N2O2/c18-10-12-8-11(13-4-3-6-15(19)16-13)9-17-7-2-1-5-14(12)17/h3-4,6,11-12,14,18H,1-2,5,7-10H2,(H,16,19)/p+1/t11-,12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.6755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.361 g/mol | logS: -1.59767 | SlogP: -0.3779 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118832 | Sterimol/B1: 2.8269 | Sterimol/B2: 3.856 | Sterimol/B3: 5.26064 | |||
| Sterimol/B4: 6.38975 | Sterimol/L: 14.4084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.506 | Positive charged surface: 359.166 | Negative charged surface: 131.34 | Volume: 266.5 | |||
| Hydrophobic surface: 364.228 | Hydrophilic surface: 126.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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