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ASINEX-ZINC01510726

 MMsINC code: MMs00255165
Type: Neutral
Formula: C26H22N6+2
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1-c1ccc(cc1)-c1ccc(cc1)-c1[nH+]c2cc(N)
ccc2[nH]1
InChI:   InChI=1/C26H20N6/c27-19-9-11-21-23(13-19)31-25(29-21)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-30-22-12-10-20(28)14-24(22)32-26/h1-14H,27-28H2,(H,29,31)(H,30,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.504 g/mol  logS: -9.41496  SlogP: 4.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041566  Sterimol/B1: 2.097  Sterimol/B2: 3.14343  Sterimol/B3: 3.15399
  Sterimol/B4: 5.38889  Sterimol/L: 25.8572 
 
 Surface and Volume Properties
  Accessible surface: 731.586  Positive charged surface: 481.969  Negative charged surface: 245.114  Volume: 411
  Hydrophobic surface: 482.577  Hydrophilic surface: 249.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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: 0
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Ions/Tautomers related molecules


MMs00255166
ASINEX-ZINC01510726