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PUBCHEM-ZINC05335149

 MMsINC code: MMs03243150
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C(n1nnc2c1cccc2)(CC#CC)C#Cc1ccccc1)CC
InChI:   InChI=1/C21H19N3O/c1-3-5-16-21(25-4-2,17-15-18-11-7-6-8-12-18)24-20-14-10-9-13-19(20)22-23-24/h6-14H,4,16H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=73.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.40359  SlogP: 3.89722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198695  Sterimol/B1: 2.38639  Sterimol/B2: 5.35982  Sterimol/B3: 5.93626
  Sterimol/B4: 7.17085  Sterimol/L: 16.4737 
 
 Surface and Volume Properties
  Accessible surface: 630.345  Positive charged surface: 352.401  Negative charged surface: 277.944  Volume: 340.75
  Hydrophobic surface: 521.918  Hydrophilic surface: 108.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.