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PUBCHEM-ZINC06540082

 MMsINC code: MMs03788007
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C22H21FN2O4/c1-13(2)20(25-21(27)15-8-3-5-9-17(15)23)22(28)29-12-19(26)16-11-24-18-10-6-4-7-14(16)18/h3-11,13,20,24H,12H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -5.35406  SlogP: 3.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341672  Sterimol/B1: 2.29148  Sterimol/B2: 3.82309  Sterimol/B3: 3.90603
  Sterimol/B4: 7.2922  Sterimol/L: 21.1423 
 
 Surface and Volume Properties
  Accessible surface: 660.363  Positive charged surface: 360.017  Negative charged surface: 294.646  Volume: 367.125
  Hydrophobic surface: 496.38  Hydrophilic surface: 163.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.