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PUBCHEM-ZINC05337224

 MMsINC code: MMs03243886
Type: Neutral
Formula: C19H19N3O
SMILES:   O(C(n1nnc2c1cccc2)(CC)C#Cc1ccccc1)CC
InChI:   InChI=1/C19H19N3O/c1-3-19(23-4-2,15-14-16-10-6-5-7-11-16)22-18-13-9-8-12-17(18)20-21-22/h5-13H,3-4H2,1-2H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.8016  SlogP: 3.89381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25901  Sterimol/B1: 2.51712  Sterimol/B2: 5.3596  Sterimol/B3: 6.15099
  Sterimol/B4: 7.32634  Sterimol/L: 13.2618 
 
 Surface and Volume Properties
  Accessible surface: 577.587  Positive charged surface: 334.418  Negative charged surface: 243.17  Volume: 315.125
  Hydrophobic surface: 488.685  Hydrophilic surface: 88.902
 
 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.