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| SMILES: | FC(F)(F)c1ccc(cc1)-c1nc2nc(NC(OCC)=O)cc(NC(CCC[NH+](CC)CC)C) c2nc1 |
| InChI: | InChI=1/C26H33F3N6O2/c1-5-35(6-2)14-8-9-17(4)31-20-15-22(34-25(36)37-7-3)33-24-23(20)30-16-21(32-24)18-10-12-19(13-11-18)26(27,28)29/h10-13,15-17H,5-9,14H2,1-4H3,(H2,31,32,33,34,36)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.5461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.592 g/mol | logS: -6.5598 | SlogP: 5.0958 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119125 | Sterimol/B1: 1.98729 | Sterimol/B2: 5.51363 | Sterimol/B3: 8.4767 | |||
| Sterimol/B4: 12.5961 | Sterimol/L: 20.6066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 895.895 | Positive charged surface: 584.765 | Negative charged surface: 305.97 | Volume: 493.25 | |||
| Hydrophobic surface: 570.039 | Hydrophilic surface: 325.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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