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NCID-ZINC01757695

MMsINC code: MMs02365521

Type: Neutral
Formula: C22H16F6N3+
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1[n+](c2cc(N)ccc2c2c1cc(N)cc2)
C
InChI:   InChI=1/C22H15F6N3/c1-31-19-10-15(30)3-5-17(19)16-4-2-14(29)9-18(16)20(31)11-6-12(21(23,24)25)8-13(7-11)22(26,27)28/h2-10,30H,29H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=162.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.379 g/mol  logS: -7.67096  SlogP: 6.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103338  Sterimol/B1: 2.755  Sterimol/B2: 4.40869  Sterimol/B3: 4.79672
  Sterimol/B4: 9.28349  Sterimol/L: 14.992 
 
 Surface and Volume Properties
  Accessible surface: 605.743  Positive charged surface: 266.602  Negative charged surface: 324.658  Volume: 353.25
  Hydrophobic surface: 261.222  Hydrophilic surface: 344.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.