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PUBCHEM-ZINC06425833

 MMsINC code: MMs03725328
Type: Neutral
Formula: C22H19FN4O3
SMILES:   Fc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1
InChI:   InChI=1/C22H19FN4O3/c1-13-8-20-21(26-27(25-20)16-6-4-15(23)5-7-16)12-19(13)24-22(28)14-9-17(29-2)11-18(10-14)30-3/h4-12H,1-3H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -5.40073  SlogP: 4.13752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110606  Sterimol/B1: 2.13588  Sterimol/B2: 2.20939  Sterimol/B3: 3.64386
  Sterimol/B4: 9.06385  Sterimol/L: 20.5633 
 
 Surface and Volume Properties
  Accessible surface: 682.022  Positive charged surface: 410.558  Negative charged surface: 271.464  Volume: 368.625
  Hydrophobic surface: 586.119  Hydrophilic surface: 95.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.