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| SMILES: | Fc1ccccc1Cn1nnc2c1nc(nc2NCC1[NH+](CCC1)CC)C |
| InChI: | InChI=1/C19H24FN7/c1-3-26-10-6-8-15(26)11-21-18-17-19(23-13(2)22-18)27(25-24-17)12-14-7-4-5-9-16(14)20/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3,(H,21,22,23)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.3189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.456 g/mol | logS: -3.63401 | SlogP: 1.46262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740412 | Sterimol/B1: 3.19006 | Sterimol/B2: 3.24441 | Sterimol/B3: 5.2009 | |||
| Sterimol/B4: 6.31316 | Sterimol/L: 17.3545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.982 | Positive charged surface: 453.317 | Negative charged surface: 199.665 | Volume: 362.375 | |||
| Hydrophobic surface: 516.911 | Hydrophilic surface: 136.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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