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KEYORGANICS-ZINC01393532

 MMsINC code: MMs02101460
Type: Neutral
Formula: C25H22F3N3O3
SMILES:   FC(F)(F)c1ccc(OCCn2nc(c(c2)-c2ccc(OC)cc2)-c2ccc(OC)cc2)nc1
InChI:   InChI=1/C25H22F3N3O3/c1-32-20-8-3-17(4-9-20)22-16-31(30-24(22)18-5-10-21(33-2)11-6-18)13-14-34-23-12-7-19(15-29-23)25(26,27)28/h3-12,15-16H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.463 g/mol  logS: -6.59164  SlogP: 6.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575936  Sterimol/B1: 2.53218  Sterimol/B2: 3.64176  Sterimol/B3: 4.6844
  Sterimol/B4: 9.56243  Sterimol/L: 21.1786 
 
 Surface and Volume Properties
  Accessible surface: 771.317  Positive charged surface: 492.036  Negative charged surface: 279.282  Volume: 423
  Hydrophobic surface: 600.012  Hydrophilic surface: 171.305
 
 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.