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ENAMINE-ZINC03535216

 MMsINC code: MMs01495855
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NC(C(C)C)(C#N)C
InChI:   InChI=1/C19H20N2O3/c1-13(2)19(3,12-20)21-17(22)11-24-18(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,13H,11H2,1-3H3,(H,21,22)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.25239  SlogP: 3.05108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238888  Sterimol/B1: 3.43474  Sterimol/B2: 3.51943  Sterimol/B3: 4.40572
  Sterimol/B4: 4.65906  Sterimol/L: 19.4358 
 
 Surface and Volume Properties
  Accessible surface: 595.554  Positive charged surface: 330.589  Negative charged surface: 254.728  Volume: 320.75
  Hydrophobic surface: 426.013  Hydrophilic surface: 169.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.