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CHEMBRIDGE-ZINC04856721

 MMsINC code: MMs00803773
Type: Neutral
Formula: C22H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(ccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H17N3O2/c1-15-8-5-6-13-19(15)23-20(26)17-11-7-12-18(14-17)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)=105.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.16803  SlogP: 4.96432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636623  Sterimol/B1: 2.21946  Sterimol/B2: 3.31356  Sterimol/B3: 3.41749
  Sterimol/B4: 6.62094  Sterimol/L: 21.0228 
 
 Surface and Volume Properties
  Accessible surface: 638.172  Positive charged surface: 333.162  Negative charged surface: 305.01  Volume: 344.5
  Hydrophobic surface: 546.167  Hydrophilic surface: 92.005
 
 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.