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CHEMBLOCK-ZINC01446042

 MMsINC code: MMs00528206
Type: Neutral
Formula: C22H18F3N4+
SMILES:   FC(F)(F)c1cc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C)C=2CC)ccc1
InChI:   InChI=1/C22H17F3N4/c1-3-16-13(2)17(12-26)21-28-18-9-4-5-10-19(18)29(21)20(16)27-15-8-6-7-14(11-15)22(23,24)25/h4-11,27H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.408 g/mol  logS: -6.65845  SlogP: 5.78708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152927  Sterimol/B1: 2.22084  Sterimol/B2: 2.57887  Sterimol/B3: 6.23047
  Sterimol/B4: 10.0344  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 615.24  Positive charged surface: 306.547  Negative charged surface: 308.693  Volume: 362.125
  Hydrophobic surface: 386.122  Hydrophilic surface: 229.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00528207
CHEMBLOCK-ZINC01446042