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ASINEX-ZINC04412556

 MMsINC code: MMs00333867
Type: Neutral
Formula: C22H26N4O4
SMILES:   o1nc(nc1CN1CCN(CC1)c1ccc(OC)cc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H26N4O4/c1-27-18-7-5-17(6-8-18)26-12-10-25(11-13-26)15-21-23-22(24-30-21)16-4-9-19(28-2)20(14-16)29-3/h4-9,14H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -5.07691  SlogP: 3.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889107  Sterimol/B1: 2.40226  Sterimol/B2: 4.53151  Sterimol/B3: 5.25122
  Sterimol/B4: 7.79989  Sterimol/L: 21.044 
 
 Surface and Volume Properties
  Accessible surface: 720.444  Positive charged surface: 550.069  Negative charged surface: 170.375  Volume: 393.25
  Hydrophobic surface: 624.605  Hydrophilic surface: 95.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00333868
ASINEX-ZINC04412556