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ENAMINE-ZINC05108959

 MMsINC code: MMs01586840
Type: Neutral
Formula: C19H17N3O3
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)COc2ccc(cc2)C#N)cc1C
InChI:   InChI=1/C19H17N3O3/c1-12-8-17(14(3)22(12)19-9-13(2)25-21-19)18(23)11-24-16-6-4-15(10-20)5-7-16/h4-9H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=110.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.94431  SlogP: 3.52394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124957  Sterimol/B1: 2.22894  Sterimol/B2: 2.64088  Sterimol/B3: 3.2194
  Sterimol/B4: 6.9896  Sterimol/L: 21.0087 
 
 Surface and Volume Properties
  Accessible surface: 609.979  Positive charged surface: 322.81  Negative charged surface: 287.169  Volume: 322.375
  Hydrophobic surface: 462.754  Hydrophilic surface: 147.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.