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| SMILES: | O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1)C2C(NC(=O)C1CCCC1)C |
| InChI: | InChI=1/C26H34N2O3/c1-18(27-26(29)20-11-7-8-12-20)25-22-16-24(31-3)23(30-2)15-21(22)13-14-28(25)17-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20,25H,7-8,11-14,17H2,1-3H3,(H,27,29)/p+1/t18-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.577 g/mol | logS: -5.12355 | SlogP: 3.44287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0979467 | Sterimol/B1: 2.58137 | Sterimol/B2: 3.34701 | Sterimol/B3: 4.47719 | |||
| Sterimol/B4: 10.7225 | Sterimol/L: 17.49 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.206 | Positive charged surface: 555.89 | Negative charged surface: 163.315 | Volume: 440 | |||
| Hydrophobic surface: 667.474 | Hydrophilic surface: 51.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules
