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PUBCHEM-ZINC01468080

 MMsINC code: MMs02810285
Type: Neutral
Formula: C22H20N2O3
SMILES:   O(C(=O)c1ccccc1)c1ccccc1\C=C\1/N2C(=NC/1=O)CCCCC2
InChI:   InChI=1/C22H20N2O3/c25-21-18(24-14-8-2-5-13-20(24)23-21)15-17-11-6-7-12-19(17)27-22(26)16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2/b18-15-

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Potential Energy
Epot(MMFF94)=148.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -5.37744  SlogP: 4.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913568  Sterimol/B1: 3.35908  Sterimol/B2: 3.64468  Sterimol/B3: 4.66004
  Sterimol/B4: 7.55096  Sterimol/L: 16.742 
 
 Surface and Volume Properties
  Accessible surface: 601.943  Positive charged surface: 344.089  Negative charged surface: 257.854  Volume: 344.5
  Hydrophobic surface: 498.213  Hydrophilic surface: 103.73
 
 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.