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COMBIBLOCK-ZINC04352746

 MMsINC code: MMs01120363
Type: Neutral
Formula: C22H18BrN2+
SMILES:   Brc1[nH+]cn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17BrN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.304 g/mol  logS: -6.56407  SlogP: 5.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.710581  Sterimol/B1: 2.89466  Sterimol/B2: 5.41982  Sterimol/B3: 5.96738
  Sterimol/B4: 8.77474  Sterimol/L: 11.4437 
 
 Surface and Volume Properties
  Accessible surface: 599.401  Positive charged surface: 310.994  Negative charged surface: 288.407  Volume: 355.25
  Hydrophobic surface: 554.239  Hydrophilic surface: 45.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01120364
COMBIBLOCK-ZINC04352746