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ASINEX-ZINC05027545

 MMsINC code: MMs00439002
Type: Ionized
Formula: C22H28N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H27N3O5/c1-27-17-4-5-18(20(12-17)28-2)23-22(26)14-25-9-7-24(8-10-25)13-16-3-6-19-21(11-16)30-15-29-19/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)=117.332 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: 0.0847656  Sterimol/B1: 2.30963  Sterimol/B2: 3.27963  Sterimol/B3: 5.87934
  Sterimol/B4: 7.97352  Sterimol/L: 20.9078 
 
 Surface and Volume Properties
  Accessible surface: 730.674  Positive charged surface: 580.09  Negative charged surface: 150.584  Volume: 401.875
  Hydrophobic surface: 607.073  Hydrophilic surface: 123.601
 
 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:


MMs00439001
ASINEX-ZINC05027545