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ASINEX-ZINC00822804

 MMsINC code: MMs00181676
Type: Neutral
Formula: C26H18N4O
SMILES:   O(c1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)-c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C26H18N4O/c1-2-6-22-21(5-1)27-25(28-22)17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)26-29-23-7-3-4-8-24(23)30-26/h1-16H,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.457 g/mol  logS: -9.37831  SlogP: 6.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311139  Sterimol/B1: 3.60379  Sterimol/B2: 3.84452  Sterimol/B3: 4.06736
  Sterimol/B4: 7.3425  Sterimol/L: 22.5151 
 
 Surface and Volume Properties
  Accessible surface: 697.829  Positive charged surface: 388.536  Negative charged surface: 309.293  Volume: 387.25
  Hydrophobic surface: 628.958  Hydrophilic surface: 68.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.