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ASINEX-ZINC01341174

 MMsINC code: MMs00239925
Type: Neutral
Formula: C23H22FN3O4
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc(OCC)c(NC(=O)c2ncccc2)cc1OCC
InChI:   InChI=1/C23H22FN3O4/c1-3-30-20-14-19(27-23(29)17-7-5-6-12-25-17)21(31-4-2)13-18(20)26-22(28)15-8-10-16(24)11-9-15/h5-14H,3-4H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.444 g/mol  logS: -5.2698  SlogP: 4.5227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232166  Sterimol/B1: 2.30875  Sterimol/B2: 2.54904  Sterimol/B3: 3.34561
  Sterimol/B4: 12.2246  Sterimol/L: 20.883 
 
 Surface and Volume Properties
  Accessible surface: 731.195  Positive charged surface: 472.808  Negative charged surface: 258.387  Volume: 390
  Hydrophobic surface: 598.53  Hydrophilic surface: 132.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.