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| SMILES: | O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1C)C2CNC(=O)C1CCCC1 |
| InChI: | InChI=1/C26H34N2O3/c1-18-8-4-5-11-21(18)17-28-13-12-20-14-24(30-2)25(31-3)15-22(20)23(28)16-27-26(29)19-9-6-7-10-19/h4-5,8,11,14-15,19,23H,6-7,9-10,12-13,16-17H2,1-3H3,(H,27,29)/p+1/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.577 g/mol | logS: -5.27026 | SlogP: 3.36279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.244012 | Sterimol/B1: 2.22167 | Sterimol/B2: 4.27788 | Sterimol/B3: 5.10981 | |||
| Sterimol/B4: 11.8763 | Sterimol/L: 16.322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.013 | Positive charged surface: 557.758 | Negative charged surface: 157.254 | Volume: 442.75 | |||
| Hydrophobic surface: 682.981 | Hydrophilic surface: 32.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
