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PUBCHEM-ZINC03696427

 MMsINC code: MMs03046347
Type: Neutral
Formula: C19H23F3N4
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCNc23)C2CCCN(C2)CC)ccc1
InChI:   InChI=1/C19H23F3N4/c1-2-25-10-4-5-13(12-25)17-16-8-9-23-18(16)26(24-17)15-7-3-6-14(11-15)19(20,21)22/h3,6-7,11,13,23H,2,4-5,8-10,12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=165.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.415 g/mol  logS: -3.72692  SlogP: 4.36987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105993  Sterimol/B1: 2.60068  Sterimol/B2: 4.51295  Sterimol/B3: 5.76231
  Sterimol/B4: 7.78825  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 617.741  Positive charged surface: 391.103  Negative charged surface: 226.638  Volume: 334.125
  Hydrophobic surface: 449.362  Hydrophilic surface: 168.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03046348
PUBCHEM-ZINC03696427