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ASINEX-ZINC04839199

 MMsINC code: MMs00376996
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(OC)cc1
InChI:   InChI=1/C22H24N2O4/c1-27-18-11-9-16(10-12-18)14-20(22(26)23-15-19-8-5-13-28-19)24-21(25)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.78825  SlogP: 2.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892508  Sterimol/B1: 2.26242  Sterimol/B2: 2.59954  Sterimol/B3: 5.41067
  Sterimol/B4: 9.67644  Sterimol/L: 17.9694 
 
 Surface and Volume Properties
  Accessible surface: 674.512  Positive charged surface: 449.418  Negative charged surface: 225.094  Volume: 369
  Hydrophobic surface: 596.287  Hydrophilic surface: 78.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.