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ASINEX-ZINC00278544

 MMsINC code: MMs00106631
Type: Neutral
Formula: C20H22N4O
SMILES:   Oc1c(cccc1\C=N\n1c(c2c(c1C)c(nnc2C)C)C)CC=C
InChI:   InChI=1/C20H22N4O/c1-6-8-16-9-7-10-17(20(16)25)11-21-24-14(4)18-12(2)22-23-13(3)19(18)15(24)5/h6-7,9-11,25H,1,8H2,2-5H3/b21-11+

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Potential Energy
Epot(MMFF94)=125.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.39158  SlogP: 3.98125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985707  Sterimol/B1: 2.03298  Sterimol/B2: 3.95887  Sterimol/B3: 4.49837
  Sterimol/B4: 7.68184  Sterimol/L: 16.5807 
 
 Surface and Volume Properties
  Accessible surface: 610.928  Positive charged surface: 362.243  Negative charged surface: 237.925  Volume: 341.625
  Hydrophobic surface: 486.782  Hydrophilic surface: 124.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.