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ENAMINE-ZINC05068664

 MMsINC code: MMs01582077
Type: Neutral
Formula: C21H19N3O2
SMILES:   O(C(=O)c1cn(nc1-c1cc(C)c(cc1)C)CCC#N)c1ccccc1
InChI:   InChI=1/C21H19N3O2/c1-15-9-10-17(13-16(15)2)20-19(14-24(23-20)12-6-11-22)21(25)26-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=92.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.4313  SlogP: 4.56622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932352  Sterimol/B1: 2.02861  Sterimol/B2: 2.96052  Sterimol/B3: 4.25669
  Sterimol/B4: 13.5669  Sterimol/L: 14.814 
 
 Surface and Volume Properties
  Accessible surface: 649.849  Positive charged surface: 382.716  Negative charged surface: 267.133  Volume: 342.5
  Hydrophobic surface: 520.637  Hydrophilic surface: 129.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.