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| SMILES: | FC(F)(F)c1cc2N=C(NC(=O)c2cc1)C[NH+](CCC)CC(=O)Nc1ccccc1OC |
| InChI: | InChI=1/C22H23F3N4O3/c1-3-10-29(13-20(30)27-16-6-4-5-7-18(16)32-2)12-19-26-17-11-14(22(23,24)25)8-9-15(17)21(31)28-19/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,30)(H,26,28,31)/p+1 |
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Potential Energy Epot(MMFF94)=86.1217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.453 g/mol | logS: -5.69729 | SlogP: 2.7325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060822 | Sterimol/B1: 2.10108 | Sterimol/B2: 2.56911 | Sterimol/B3: 6.57915 | |||
| Sterimol/B4: 8.71795 | Sterimol/L: 18.9821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.473 | Positive charged surface: 435.244 | Negative charged surface: 294.229 | Volume: 404 | |||
| Hydrophobic surface: 479.231 | Hydrophilic surface: 250.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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
