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| SMILES: | O=C1NCCCC[NH2+]CCC[NH+]2C(C1)C=CCC2C(O)CC |
| InChI: | InChI=1/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/p+2/t14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.3811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.47 g/mol | logS: -0.87825 | SlogP: -1.4071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978658 | Sterimol/B1: 2.51242 | Sterimol/B2: 3.05295 | Sterimol/B3: 4.71859 | |||
| Sterimol/B4: 6.93998 | Sterimol/L: 15.2773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.546 | Positive charged surface: 455.122 | Negative charged surface: 89.4237 | Volume: 333.375 | |||
| Hydrophobic surface: 411.83 | Hydrophilic surface: 132.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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