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| SMILES: | Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCC[NH+](CC)CC)C(= O)NC1CCCC1 |
| InChI: | InChI=1/C31H39FN4O2/c1-3-35(4-2)21-10-22-36(31(38)28-20-19-27(34-28)23-11-6-5-7-12-23)29(24-15-17-25(32)18-16-24)30(37)33-26-13-8-9-14-26/h5-7,11-12,15-20,26,29,34H,3-4,8-10,13-14,21-22H2,1-2H3,(H,33,37)/p+1/t29-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.6474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.685 g/mol | logS: -6.3374 | SlogP: 4.4734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184849 | Sterimol/B1: 3.27577 | Sterimol/B2: 6.67275 | Sterimol/B3: 6.9414 | |||
| Sterimol/B4: 7.23523 | Sterimol/L: 16.9581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.007 | Positive charged surface: 529.029 | Negative charged surface: 286.978 | Volume: 536.125 | |||
| Hydrophobic surface: 704.344 | Hydrophilic surface: 111.663 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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