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PUBCHEM-ZINC02953218

 MMsINC code: MMs02965950
Type: Neutral
Formula: C25H20FN3O4
SMILES:   Fc1ccccc1NC(=O)C/1=Cc2c(O\C\1=N\c1cc(ccc1)C(=O)C)c(ncc2CO)C
InChI:   InChI=1/C25H20FN3O4/c1-14-23-19(17(13-30)12-27-14)11-20(24(32)29-22-9-4-3-8-21(22)26)25(33-23)28-18-7-5-6-16(10-18)15(2)31/h3-12,30H,13H2,1-2H3,(H,29,32)/b28-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.45 g/mol  logS: -6.12917  SlogP: 4.63512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100692  Sterimol/B1: 3.00103  Sterimol/B2: 5.47896  Sterimol/B3: 5.62916
  Sterimol/B4: 9.29008  Sterimol/L: 15.7139 
 
 Surface and Volume Properties
  Accessible surface: 705.414  Positive charged surface: 428.352  Negative charged surface: 277.062  Volume: 401.75
  Hydrophobic surface: 559.528  Hydrophilic surface: 145.886
 
 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.