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ENAMINE-ZINC03238428

 MMsINC code: MMs01323324
Type: Neutral
Formula: C22H18N4O2
SMILES:   O(c1cc(ccc1)\C=N\NC(=O)c1nc2n(C=CC=C2)c1C)c1ccccc1
InChI:   InChI=1/C22H18N4O2/c1-16-21(24-20-12-5-6-13-26(16)20)22(27)25-23-15-17-8-7-11-19(14-17)28-18-9-3-2-4-10-18/h2-15H,1H3,(H,25,27)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.01801  SlogP: 4.24522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245437  Sterimol/B1: 3.26092  Sterimol/B2: 3.54304  Sterimol/B3: 3.95912
  Sterimol/B4: 7.11904  Sterimol/L: 20.6573 
 
 Surface and Volume Properties
  Accessible surface: 669.98  Positive charged surface: 382.508  Negative charged surface: 287.472  Volume: 357.25
  Hydrophobic surface: 575.902  Hydrophilic surface: 94.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.