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ASINEX-ZINC02364439

 MMsINC code: MMs00270298
Type: Tautomer
Formula: C23H19BrN2
SMILES:   Brc1ccc(cc1)-c1[nH]c(c(n1)-c1cc(C)c(cc1)C)-c1ccccc1
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.323 g/mol  logS: -9.50335  SlogP: 6.79004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401558  Sterimol/B1: 2.49916  Sterimol/B2: 3.80415  Sterimol/B3: 3.8184
  Sterimol/B4: 9.02499  Sterimol/L: 17.6297 
 
 Surface and Volume Properties
  Accessible surface: 649.88  Positive charged surface: 327.691  Negative charged surface: 322.189  Volume: 364.75
  Hydrophobic surface: 630.939  Hydrophilic surface: 18.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00270297
ASINEX-ZINC02364439