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PUBCHEM-ZINC01328898

 MMsINC code: MMs02797243
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(Nc2ncc(cc2)C(=O)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C22H22FN3O3/c1-28-19-9-3-15(13-20(19)29-2)11-12-24-22(27)16-4-10-21(25-14-16)26-18-7-5-17(23)6-8-18/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.42956  SlogP: 3.95397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589368  Sterimol/B1: 2.41052  Sterimol/B2: 4.30436  Sterimol/B3: 5.54444
  Sterimol/B4: 6.44914  Sterimol/L: 21.9478 
 
 Surface and Volume Properties
  Accessible surface: 696.889  Positive charged surface: 474.059  Negative charged surface: 222.83  Volume: 376.375
  Hydrophobic surface: 605.969  Hydrophilic surface: 90.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.