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ENAMINE-ZINC03298820

 MMsINC code: MMs01357382
Type: Neutral
Formula: C22H19FN2O3
SMILES:   Fc1ccc(NC(=O)C(Nc2cc3OCCOc3cc2)c2ccccc2)cc1
InChI:   InChI=1/C22H19FN2O3/c23-16-6-8-17(9-7-16)25-22(26)21(15-4-2-1-3-5-15)24-18-10-11-19-20(14-18)28-13-12-27-19/h1-11,14,21,24H,12-13H2,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -5.49025  SlogP: 4.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669019  Sterimol/B1: 2.53431  Sterimol/B2: 3.50571  Sterimol/B3: 4.69056
  Sterimol/B4: 9.68889  Sterimol/L: 18.4328 
 
 Surface and Volume Properties
  Accessible surface: 644.217  Positive charged surface: 386.921  Negative charged surface: 257.297  Volume: 353.125
  Hydrophobic surface: 584.771  Hydrophilic surface: 59.446
 
 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.