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ASINEX-ZINC01353922

 MMsINC code: MMs00243565
Type: Neutral
Formula: C20H18N4O
SMILES:   O=C1Nc2n(nc(c2C=C1CNc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C20H18N4O/c1-14-18-12-15(13-21-16-8-4-2-5-9-16)20(25)22-19(18)24(23-14)17-10-6-3-7-11-17/h2-12,21H,13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.59414  SlogP: 3.62832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571761  Sterimol/B1: 2.02378  Sterimol/B2: 3.16705  Sterimol/B3: 4.08998
  Sterimol/B4: 8.5795  Sterimol/L: 18.4821 
 
 Surface and Volume Properties
  Accessible surface: 594.92  Positive charged surface: 328.021  Negative charged surface: 266.899  Volume: 323
  Hydrophobic surface: 513.72  Hydrophilic surface: 81.2
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.