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ASINEX-ZINC04947458

 MMsINC code: MMs00410821
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1cc(O)ccc1\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H20N4O2/c1-16-7-9-18(10-8-16)22-14-21(17-5-3-2-4-6-17)26-24(27-22)28-25-15-19-11-12-20(29)13-23(19)30/h2-15,29-30H,1H3,(H,26,27,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -7.05189  SlogP: 4.97622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273046  Sterimol/B1: 2.12505  Sterimol/B2: 2.51092  Sterimol/B3: 3.32675
  Sterimol/B4: 10.0921  Sterimol/L: 20.2904 
 
 Surface and Volume Properties
  Accessible surface: 694.406  Positive charged surface: 397.129  Negative charged surface: 286.657  Volume: 386.375
  Hydrophobic surface: 537.884  Hydrophilic surface: 156.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.