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CHEMBRIDGE-ZINC01071460

 MMsINC code: MMs00658324
Type: Neutral
Formula: C22H18F2N4O
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccccc1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C22H18F2N4O/c1-2-14-8-10-16(11-9-14)26-22(29)17-13-25-28-19(20(23)24)12-18(27-21(17)28)15-6-4-3-5-7-15/h3-13,20H,2H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.409 g/mol  logS: -6.45718  SlogP: 5.35807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166468  Sterimol/B1: 2.43543  Sterimol/B2: 3.77474  Sterimol/B3: 4.77124
  Sterimol/B4: 7.56219  Sterimol/L: 17.678 
 
 Surface and Volume Properties
  Accessible surface: 655.576  Positive charged surface: 349.817  Negative charged surface: 305.759  Volume: 361.625
  Hydrophobic surface: 500.699  Hydrophilic surface: 154.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.