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PUBCHEM-ZINC03620177

 MMsINC code: MMs03023987
Type: Neutral
Formula: C20H22F3N3O
SMILES:   FC(F)(F)c1cc(-n2nc(OCCN(CC)CC)c3c2cccc3)ccc1
InChI:   InChI=1/C20H22F3N3O/c1-3-25(4-2)12-13-27-19-17-10-5-6-11-18(17)26(24-19)16-9-7-8-15(14-16)20(21,22)23/h5-11,14H,3-4,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.41 g/mol  logS: -5.35597  SlogP: 5.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929721  Sterimol/B1: 2.32311  Sterimol/B2: 4.55371  Sterimol/B3: 6.28252
  Sterimol/B4: 7.87226  Sterimol/L: 16.1851 
 
 Surface and Volume Properties
  Accessible surface: 646.924  Positive charged surface: 352.44  Negative charged surface: 288.746  Volume: 350.75
  Hydrophobic surface: 482.472  Hydrophilic surface: 164.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03023988
PUBCHEM-ZINC03620177