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CHEMBRIDGE-ZINC04831950

 MMsINC code: MMs00794769
Type: Neutral
Formula: C21H17N3O
SMILES:   o1nc(nc1-c1ccccc1CCc1ccccc1)-c1ccncc1
InChI:   InChI=1/C21H17N3O/c1-2-6-16(7-3-1)10-11-17-8-4-5-9-19(17)21-23-20(24-25-21)18-12-14-22-15-13-18/h1-9,12-15H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -7.27073  SlogP: 4.58374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187662  Sterimol/B1: 2.45716  Sterimol/B2: 2.65758  Sterimol/B3: 2.82925
  Sterimol/B4: 10.8798  Sterimol/L: 15.9121 
 
 Surface and Volume Properties
  Accessible surface: 585.17  Positive charged surface: 352.105  Negative charged surface: 233.066  Volume: 323.75
  Hydrophobic surface: 534.53  Hydrophilic surface: 50.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.