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| SMILES: | O(CC(O)CNCC1[NH+](CCC1)CC)C1CCCc2c1cccc2 |
| InChI: | InChI=1/C20H32N2O2/c1-2-22-12-6-9-17(22)13-21-14-18(23)15-24-20-11-5-8-16-7-3-4-10-19(16)20/h3-4,7,10,17-18,20-21,23H,2,5-6,8-9,11-15H2,1H3/p+1/t17-,18+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.4046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.496 g/mol | logS: -2.71943 | SlogP: 1.19377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631326 | Sterimol/B1: 2.51107 | Sterimol/B2: 3.8874 | Sterimol/B3: 5.70299 | |||
| Sterimol/B4: 6.16081 | Sterimol/L: 18.8356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.401 | Positive charged surface: 503.159 | Negative charged surface: 147.242 | Volume: 360.375 | |||
| Hydrophobic surface: 572.503 | Hydrophilic surface: 77.898 | |||||
| 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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