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| SMILES: | O(CC(O)CNCC1[NH+](CCC1)CC)c1cc(ccc1)CC |
| InChI: | InChI=1/C18H30N2O2/c1-3-15-7-5-9-18(11-15)22-14-17(21)13-19-12-16-8-6-10-20(16)4-2/h5,7,9,11,16-17,19,21H,3-4,6,8,10,12-14H2,1-2H3/p+1/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.458 g/mol | logS: -2.74189 | SlogP: 0.64547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0330712 | Sterimol/B1: 2.83099 | Sterimol/B2: 3.12791 | Sterimol/B3: 3.81458 | |||
| Sterimol/B4: 6.37612 | Sterimol/L: 19.377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.922 | Positive charged surface: 489.057 | Negative charged surface: 156.864 | Volume: 338.875 | |||
| Hydrophobic surface: 532.028 | Hydrophilic surface: 113.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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