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NCID-ZINC01650207

 MMsINC code: MMs02289957
Type: Neutral
Formula: C24H19F3N2O3
SMILES:   FC(F)(F)c1cc2nc(COc3cc(OC)cc(OC)c3)c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C24H19F3N2O3/c1-30-17-11-18(31-2)13-19(12-17)32-14-22-23(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)10-21(20)28-22/h3-13H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.421 g/mol  logS: -6.20777  SlogP: 6.4897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809973  Sterimol/B1: 2.46229  Sterimol/B2: 5.16209  Sterimol/B3: 6.6503
  Sterimol/B4: 7.68135  Sterimol/L: 17.6999 
 
 Surface and Volume Properties
  Accessible surface: 690.696  Positive charged surface: 400.093  Negative charged surface: 288.375  Volume: 388.25
  Hydrophobic surface: 522.055  Hydrophilic surface: 168.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.