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ASINEX-ZINC00882219

 MMsINC code: MMs00206421
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CCCC1CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C22H26N2O4/c25-21(23-15-20-7-4-14-27-20)12-13-22(26)24-18-8-10-19(11-9-18)28-16-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,23,25)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.03668  SlogP: 3.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166594  Sterimol/B1: 2.88705  Sterimol/B2: 2.95238  Sterimol/B3: 3.49165
  Sterimol/B4: 5.5262  Sterimol/L: 25.142 
 
 Surface and Volume Properties
  Accessible surface: 728.93  Positive charged surface: 499.828  Negative charged surface: 229.102  Volume: 376.75
  Hydrophobic surface: 617.651  Hydrophilic surface: 111.279
 
 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.