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CHEMDIV-ZINC02690612

 MMsINC code: MMs00884442
Type: Neutral
Formula: C25H20FN3O2
SMILES:   Fc1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1ccccc1OC
InChI:   InChI=1/C25H20FN3O2/c1-30-19-11-12-22-20(13-19)25-21(24(27-28-25)16-7-9-18(26)10-8-16)15-29(22)14-17-5-3-4-6-23(17)31-2/h3-13,15H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.452 g/mol  logS: -6.76139  SlogP: 5.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650523  Sterimol/B1: 3.10193  Sterimol/B2: 3.29434  Sterimol/B3: 4.02253
  Sterimol/B4: 8.98751  Sterimol/L: 17.5634 
 
 Surface and Volume Properties
  Accessible surface: 641.536  Positive charged surface: 390.887  Negative charged surface: 250.65  Volume: 384.625
  Hydrophobic surface: 564.081  Hydrophilic surface: 77.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.