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ASINEX-ZINC02364439

 MMsINC code: MMs00270297
Type: Neutral
Formula: C23H20BrN2+
SMILES:   Brc1ccc(cc1)-c1[nH+]c(c([nH]1)-c1ccccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H19BrN2/c1-15-8-9-19(14-16(15)2)22-21(17-6-4-3-5-7-17)25-23(26-22)18-10-12-20(24)13-11-18/h3-14H,1-2H3,(H,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.331 g/mol  logS: -9.47896  SlogP: 6.20914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676915  Sterimol/B1: 2.67484  Sterimol/B2: 3.68017  Sterimol/B3: 4.40336
  Sterimol/B4: 9.23918  Sterimol/L: 17.5669 
 
 Surface and Volume Properties
  Accessible surface: 652.572  Positive charged surface: 343.502  Negative charged surface: 309.071  Volume: 373.375
  Hydrophobic surface: 611.8  Hydrophilic surface: 40.772
 
 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


MMs00270298
ASINEX-ZINC02364439