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ENAMINE-ZINC05695869

 MMsINC code: MMs01634879
Type: Neutral
Formula: C22H18F2N4O2
SMILES:   FC(F)Oc1c2c(ccc1/C(=N/NC(=O)c1n3c(nc1C)C=CC=C3)/C)cccc2
InChI:   InChI=1/C22H18F2N4O2/c1-13(16-11-10-15-7-3-4-8-17(15)20(16)30-22(23)24)26-27-21(29)19-14(2)25-18-9-5-6-12-28(18)19/h3-12,22H,1-2H3,(H,27,29)/b26-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.408 g/mol  logS: -5.55359  SlogP: 5.01752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906459  Sterimol/B1: 2.42024  Sterimol/B2: 2.49074  Sterimol/B3: 6.43926
  Sterimol/B4: 6.81759  Sterimol/L: 18.8287 
 
 Surface and Volume Properties
  Accessible surface: 636.668  Positive charged surface: 335.28  Negative charged surface: 293.025  Volume: 366.875
  Hydrophobic surface: 529.212  Hydrophilic surface: 107.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.