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PUBCHEM-ZINC04705508

 MMsINC code: MMs03161472
Type: Neutral
Formula: C22H18N4O2
SMILES:   O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C22H18N4O2/c1-28-21-12-11-15-7-5-6-10-17(15)18(21)14-23-26-22(27)20-13-19(24-25-20)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,25)(H,26,27)/b23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.45055  SlogP: 4.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00114169  Sterimol/B1: 2.00856  Sterimol/B2: 2.37249  Sterimol/B3: 2.37789
  Sterimol/B4: 9.14439  Sterimol/L: 21.1519 
 
 Surface and Volume Properties
  Accessible surface: 656.027  Positive charged surface: 387.708  Negative charged surface: 257.502  Volume: 354
  Hydrophobic surface: 521.607  Hydrophilic surface: 134.42
 
 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.