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PUBCHEM-ZINC01050708

 MMsINC code: MMs02761133
Type: Neutral
Formula: C22H18N4O2
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H18N4O2/c1-28-19-10-6-15(7-11-19)14-23-26-22(27)21-13-20(24-25-21)18-9-8-16-4-2-3-5-17(16)12-18/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)=107.621 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: 0.0009646  Sterimol/B1: 2.36159  Sterimol/B2: 2.38665  Sterimol/B3: 2.79395
  Sterimol/B4: 6.04431  Sterimol/L: 24.0327 
 
 Surface and Volume Properties
  Accessible surface: 673.405  Positive charged surface: 391.645  Negative charged surface: 270.942  Volume: 354.75
  Hydrophobic surface: 520.568  Hydrophilic surface: 152.837
 
 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.