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| SMILES: | Fc1cccc(F)c1N1C(O)(c2c(NC1=O)cccc2)C(=O)NCCC[NH+]1CCCC1 |
| InChI: | InChI=1/C22H24F2N4O3/c23-16-8-5-9-17(24)19(16)28-21(30)26-18-10-2-1-7-15(18)22(28,31)20(29)25-11-6-14-27-12-3-4-13-27/h1-2,5,7-10,31H,3-4,6,11-14H2,(H,25,29)(H,26,30)/p+1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.1345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.463 g/mol | logS: -4.51206 | SlogP: 1.6585 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151444 | Sterimol/B1: 2.91506 | Sterimol/B2: 3.5526 | Sterimol/B3: 5.33994 | |||
| Sterimol/B4: 11.4179 | Sterimol/L: 15.0318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.185 | Positive charged surface: 436.158 | Negative charged surface: 236.027 | Volume: 392.375 | |||
| Hydrophobic surface: 540.22 | Hydrophilic surface: 131.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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