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PUBCHEM-ZINC02714849

 MMsINC code: MMs02911822
Type: Neutral
Formula: C22H19F3N4O
SMILES:   FC(F)(F)c1cc(-n2cc(c3c2ncnc3NCCCO)-c2ccccc2)ccc1
InChI:   InChI=1/C22H19F3N4O/c23-22(24,25)16-8-4-9-17(12-16)29-13-18(15-6-2-1-3-7-15)19-20(26-10-5-11-30)27-14-28-21(19)29/h1-4,6-9,12-14,30H,5,10-11H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.415 g/mol  logS: -7.12245  SlogP: 5.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052884  Sterimol/B1: 2.27366  Sterimol/B2: 3.2169  Sterimol/B3: 4.45309
  Sterimol/B4: 9.78758  Sterimol/L: 18.9468 
 
 Surface and Volume Properties
  Accessible surface: 662.7  Positive charged surface: 374.355  Negative charged surface: 283.724  Volume: 370
  Hydrophobic surface: 434.451  Hydrophilic surface: 228.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.