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CHEMBRIDGE-ZINC01206735

 MMsINC code: MMs00687796
Type: Neutral
Formula: C22H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)c2ccccc2C)ccc1
InChI:   InChI=1/C22H17N3O2/c1-15-8-5-6-13-19(15)20(26)23-18-12-7-11-17(14-18)22-25-24-21(27-22)16-9-3-2-4-10-16/h2-14H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.48148  SlogP: 4.96432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850409  Sterimol/B1: 2.49531  Sterimol/B2: 2.55483  Sterimol/B3: 3.30893
  Sterimol/B4: 8.69606  Sterimol/L: 20.4815 
 
 Surface and Volume Properties
  Accessible surface: 630.782  Positive charged surface: 339.312  Negative charged surface: 291.47  Volume: 342.375
  Hydrophobic surface: 539.736  Hydrophilic surface: 91.046
 
 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.