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PUBCHEM-ZINC05335152

 MMsINC code: MMs03243151
Type: Neutral
Formula: C20H19N3O
SMILES:   O(C(n1nnc2c1cccc2)(CC=C)C#Cc1ccccc1)CC
InChI:   InChI=1/C20H19N3O/c1-3-15-20(24-4-2,16-14-17-10-6-5-7-11-17)23-19-13-9-8-12-18(19)21-22-23/h3,5-13H,1,4,15H2,2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -4.96422  SlogP: 4.05991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219495  Sterimol/B1: 2.16413  Sterimol/B2: 2.53854  Sterimol/B3: 6.99343
  Sterimol/B4: 7.64458  Sterimol/L: 16.4926 
 
 Surface and Volume Properties
  Accessible surface: 597.604  Positive charged surface: 335.22  Negative charged surface: 262.384  Volume: 325.875
  Hydrophobic surface: 483.714  Hydrophilic surface: 113.89
 
 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.