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KEYORGANICS-ZINC04049841

 MMsINC code: MMs02118488
Type: Neutral
Formula: C20H14ClF3N2O
SMILES:   Clc1cc(cnc1Oc1ccc(N2Cc3c(C2)cccc3)cc1)C(F)(F)F
InChI:   InChI=1/C20H14ClF3N2O/c21-18-9-15(20(22,23)24)10-25-19(18)27-17-7-5-16(6-8-17)26-11-13-3-1-2-4-14(13)12-26/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.792 g/mol  logS: -5.82926  SlogP: 6.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463747  Sterimol/B1: 3.01545  Sterimol/B2: 4.24635  Sterimol/B3: 4.58866
  Sterimol/B4: 5.22824  Sterimol/L: 19.1907 
 
 Surface and Volume Properties
  Accessible surface: 611.853  Positive charged surface: 283.929  Negative charged surface: 327.924  Volume: 328.5
  Hydrophobic surface: 489.371  Hydrophilic surface: 122.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.