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ASINEX-ZINC01359642

 MMsINC code: MMs00245734
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)c(cc(c2)C)C)C(=O)C
InChI:   InChI=1/C22H22N2O4/c1-13-6-14(2)21-17(7-13)9-18(22(26)23-21)11-24(15(3)25)10-16-4-5-19-20(8-16)28-12-27-19/h4-9H,10-12H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.65611  SlogP: 3.68274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477776  Sterimol/B1: 3.13548  Sterimol/B2: 4.10398  Sterimol/B3: 4.15669
  Sterimol/B4: 6.51193  Sterimol/L: 18.4012 
 
 Surface and Volume Properties
  Accessible surface: 622.848  Positive charged surface: 396.616  Negative charged surface: 226.232  Volume: 357.875
  Hydrophobic surface: 485.273  Hydrophilic surface: 137.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.