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CHEMBRIDGE-ZINC01227794

 MMsINC code: MMs00691434
Type: Neutral
Formula: C26H32N2O4
SMILES:   O(CC(O)CNc1cc(ccc1)C)c1ccc(OCC(O)CNc2cc(ccc2)C)cc1
InChI:   InChI=1/C26H32N2O4/c1-19-5-3-7-21(13-19)27-15-23(29)17-31-25-9-11-26(12-10-25)32-18-24(30)16-28-22-8-4-6-20(2)14-22/h3-14,23-24,27-30H,15-18H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.552 g/mol  logS: -5.21  SlogP: 4.00704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721204  Sterimol/B1: 3.36668  Sterimol/B2: 3.50759  Sterimol/B3: 4.13137
  Sterimol/B4: 7.68059  Sterimol/L: 27.1788 
 
 Surface and Volume Properties
  Accessible surface: 829.932  Positive charged surface: 535.234  Negative charged surface: 294.699  Volume: 444.25
  Hydrophobic surface: 701.114  Hydrophilic surface: 128.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.