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PUBCHEM-ZINC06016552

 MMsINC code: MMs03492660
Type: Neutral
Formula: C28H22F4N4O2
SMILES:   Fc1ccccc1-c1c(n[nH]c1C(F)(F)F)-c1cc(CC)c(OCc2cn(nc2)-c2ccccc
2)cc1O
InChI:   InChI=1/C28H22F4N4O2/c1-2-18-12-21(26-25(20-10-6-7-11-22(20)29)27(35-34-26)28(30,31)32)23(37)13-24(18)38-16-17-14-33-36(15-17)19-8-4-3-5-9-19/h3-15,37H,2,16H2,1H3,(H,34,35)

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Potential Energy
Epot(MMFF94)=124.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.502 g/mol  logS: -8.43286  SlogP: 7.51217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711126  Sterimol/B1: 2.13993  Sterimol/B2: 4.6608  Sterimol/B3: 6.46966
  Sterimol/B4: 7.06472  Sterimol/L: 21.8948 
 
 Surface and Volume Properties
  Accessible surface: 793.069  Positive charged surface: 418.754  Negative charged surface: 374.315  Volume: 460.25
  Hydrophobic surface: 549.897  Hydrophilic surface: 243.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.