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| SMILES: | O1c2cc(ccc2OC1)CN(C(=O)C1CC1c1ccccc1)CC1[NH+](CCC1)CC |
| InChI: | InChI=1/C25H30N2O3/c1-2-26-12-6-9-20(26)16-27(15-18-10-11-23-24(13-18)30-17-29-23)25(28)22-14-21(22)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20-22H,2,6,9,12,14-17H2,1H3/p+1/t20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.4376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.534 g/mol | logS: -3.94423 | SlogP: 2.8812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177093 | Sterimol/B1: 2.44857 | Sterimol/B2: 2.80269 | Sterimol/B3: 6.92843 | |||
| Sterimol/B4: 9.25237 | Sterimol/L: 16.8688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.095 | Positive charged surface: 471.703 | Negative charged surface: 229.392 | Volume: 420.875 | |||
| Hydrophobic surface: 586.49 | Hydrophilic surface: 114.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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Ions/Tautomers related molecules
