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ENAMINE-ZINC02708440

 MMsINC code: MMs01286144
Type: Neutral
Formula: C23H21F3N3+
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1[nH+]cccc1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H20F3N3/c1-14-6-5-13-27-22(14)29-21(16-9-11-17(12-10-16)23(24,25)26)20-15(2)28-19-8-4-3-7-18(19)20/h3-13,21,28H,1-2H3,(H,27,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.436 g/mol  logS: -5.56618  SlogP: 6.22614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239563  Sterimol/B1: 2.25502  Sterimol/B2: 3.71757  Sterimol/B3: 5.43551
  Sterimol/B4: 11.4665  Sterimol/L: 15.5097 
 
 Surface and Volume Properties
  Accessible surface: 638.63  Positive charged surface: 334.914  Negative charged surface: 302.504  Volume: 372
  Hydrophobic surface: 486.588  Hydrophilic surface: 152.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01286145
ENAMINE-ZINC02708440