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CHEMBLOCK-ZINC04689173

 MMsINC code: MMs00569235
Type: Neutral
Formula: C22H16N2
SMILES:   n1nc(cc(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23-24-22(20)19-14-8-3-9-15-19/h1-16H

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Potential Energy
Epot(MMFF94)=125.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.384 g/mol  logS: -7.3363  SlogP: 5.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361505  Sterimol/B1: 2.48878  Sterimol/B2: 2.975  Sterimol/B3: 3.33452
  Sterimol/B4: 8.73882  Sterimol/L: 16.0627 
 
 Surface and Volume Properties
  Accessible surface: 554.539  Positive charged surface: 280.934  Negative charged surface: 261.223  Volume: 313.875
  Hydrophobic surface: 511.665  Hydrophilic surface: 42.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.