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ENAMINE-ZINC02708400

 MMsINC code: MMs01286139
Type: Neutral
Formula: C23H18F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.411 g/mol  logS: -5.52732  SlogP: 6.27112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213575  Sterimol/B1: 2.34376  Sterimol/B2: 4.13842  Sterimol/B3: 5.99244
  Sterimol/B4: 9.73746  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 641.947  Positive charged surface: 342.542  Negative charged surface: 294.402  Volume: 366
  Hydrophobic surface: 462.404  Hydrophilic surface: 179.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.