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PUBCHEM-ZINC06582641

 MMsINC code: MMs03808343
Type: Neutral
Formula: C22H18F2N2O2
SMILES:   FC(F)(C(O)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C1ONC=N1
InChI:   InChI=1/C22H18F2N2O2/c23-22(24,19-12-10-18(11-13-19)21-25-14-26-28-21)20(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14,20-21,27H,(H,25,26)/t20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.394 g/mol  logS: -6.47483  SlogP: 5.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024689  Sterimol/B1: 3.18828  Sterimol/B2: 3.49906  Sterimol/B3: 3.6018
  Sterimol/B4: 3.92993  Sterimol/L: 20.5356 
 
 Surface and Volume Properties
  Accessible surface: 629.142  Positive charged surface: 325.984  Negative charged surface: 292.087  Volume: 347.75
  Hydrophobic surface: 458.059  Hydrophilic surface: 171.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.