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ENAMINE-ZINC03264465

 MMsINC code: MMs01338743
Type: Neutral
Formula: C23H19F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2cc(N(C)C)ccc2)c(-n2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C23H19F3N4O/c1-29(2)17-7-5-6-15(12-17)22(31)28-19-13-16(23(24,25)26)10-11-21(19)30-14-27-18-8-3-4-9-20(18)30/h3-14H,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.426 g/mol  logS: -6.4764  SlogP: 5.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919628  Sterimol/B1: 3.5603  Sterimol/B2: 4.48273  Sterimol/B3: 6.26036
  Sterimol/B4: 7.1418  Sterimol/L: 15.7059 
 
 Surface and Volume Properties
  Accessible surface: 660.26  Positive charged surface: 376.16  Negative charged surface: 284.1  Volume: 380.125
  Hydrophobic surface: 506.607  Hydrophilic surface: 153.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.