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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=51.4887 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: 0.274753 | Sterimol/B1: 2.33885 | Sterimol/B2: 4.17865 | Sterimol/B3: 5.81055 | |||
| Sterimol/B4: 7.3417 | Sterimol/L: 13.4664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.907 | Positive charged surface: 455.464 | Negative charged surface: 92.4427 | Volume: 334.875 | |||
| Hydrophobic surface: 390.233 | Hydrophilic surface: 157.674 | |||||
| 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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