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| SMILES: | Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C26H32FN3O3/c1-3-29-14-6-7-20(29)17-28-25(31)23-21-8-4-5-9-22(21)26(32)30(15-16-33-2)24(23)18-10-12-19(27)13-11-18/h4-5,8-13,20,23-24H,3,6-7,14-17H2,1-2H3,(H,28,31)/p+1/t20-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.9362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.566 g/mol | logS: -4.61463 | SlogP: 2.0317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.241928 | Sterimol/B1: 3.31804 | Sterimol/B2: 4.65512 | Sterimol/B3: 7.27195 | |||
| Sterimol/B4: 8.31205 | Sterimol/L: 15.4637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.673 | Positive charged surface: 514.378 | Negative charged surface: 208.295 | Volume: 452.375 | |||
| Hydrophobic surface: 633.801 | Hydrophilic surface: 88.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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