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ENAMINE-ZINC03246113

 MMsINC code: MMs01327754
Type: Neutral
Formula: C22H19N3O2
SMILES:   O(CC(=O)NN1Cc2c(cccc2)C1=N)c1ccccc1-c1ccccc1
InChI:   InChI=1/C22H19N3O2/c23-22-19-12-5-4-10-17(19)14-25(22)24-21(26)15-27-20-13-7-6-11-18(20)16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H,24,26)/b23-22-

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Potential Energy
Epot(MMFF94)=132.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.30377  SlogP: 3.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603921  Sterimol/B1: 2.54408  Sterimol/B2: 3.43326  Sterimol/B3: 4.51241
  Sterimol/B4: 9.44024  Sterimol/L: 17.8096 
 
 Surface and Volume Properties
  Accessible surface: 643.784  Positive charged surface: 380.597  Negative charged surface: 258.4  Volume: 350.5
  Hydrophobic surface: 544.533  Hydrophilic surface: 99.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.