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ENAMINE-ZINC03173941

 MMsINC code: MMs01295118
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)C(NNC(=O)c1ccccc1)=C
InChI:   InChI=1/C22H19N3O2/c1-16(24-25-22(27)18-7-3-2-4-8-18)17-11-13-20(14-12-17)23-15-19-9-5-6-10-21(19)26/h2-15,24,26H,1H2,(H,25,27)/b23-15+

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Potential Energy
Epot(MMFF94)=128.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.12077  SlogP: 4.0481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00784811  Sterimol/B1: 2.34069  Sterimol/B2: 2.50585  Sterimol/B3: 3.295
  Sterimol/B4: 6.62997  Sterimol/L: 22.7353 
 
 Surface and Volume Properties
  Accessible surface: 652.766  Positive charged surface: 342.644  Negative charged surface: 310.122  Volume: 351
  Hydrophobic surface: 514.531  Hydrophilic surface: 138.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.