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ASINEX-ZINC01954959

 MMsINC code: MMs00260207
Type: Neutral
Formula: C25H18N2O2
SMILES:   o1c(c(-c2ccccc2)c(C#N)c1\N=C\c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C25H18N2O2/c1-28-21-14-12-18(13-15-21)17-27-25-22(16-26)23(19-8-4-2-5-9-19)24(29-25)20-10-6-3-7-11-20/h2-15,17H,1H3/b27-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.431 g/mol  logS: -8.4424  SlogP: 6.24448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301354  Sterimol/B1: 3.27553  Sterimol/B2: 3.58832  Sterimol/B3: 4.88671
  Sterimol/B4: 6.97031  Sterimol/L: 19.1604 
 
 Surface and Volume Properties
  Accessible surface: 682.131  Positive charged surface: 416.43  Negative charged surface: 265.7  Volume: 378.25
  Hydrophobic surface: 572.215  Hydrophilic surface: 109.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.