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ASINEX-ZINC05027546

 MMsINC code: MMs00439004
Type: Ionized
Formula: C22H28N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C22H27N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -3.33096  SlogP: 1.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108617  Sterimol/B1: 2.28204  Sterimol/B2: 2.91551  Sterimol/B3: 6.72003
  Sterimol/B4: 8.66991  Sterimol/L: 19.0313 
 
 Surface and Volume Properties
  Accessible surface: 730.756  Positive charged surface: 583.222  Negative charged surface: 147.534  Volume: 399.5
  Hydrophobic surface: 608.917  Hydrophilic surface: 121.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00439003
ASINEX-ZINC05027546