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ENAMINE-ZINC03244572

 MMsINC code: MMs01326830
Type: Ionized
Formula: C25H34N3O4+
SMILES:   O1CCN(CC1)c1cc(OCC)c(NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1OCC
InChI:   InChI=1/C25H33N3O4/c1-3-31-23-16-22(28-11-13-30-14-12-28)24(32-4-2)15-21(23)26-25(29)18-27-10-9-19-7-5-6-8-20(19)17-27/h5-8,15-16H,3-4,9-14,17-18H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -4.38631  SlogP: 2.16667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758111  Sterimol/B1: 2.2911  Sterimol/B2: 2.72819  Sterimol/B3: 5.83755
  Sterimol/B4: 12.2431  Sterimol/L: 19.05 
 
 Surface and Volume Properties
  Accessible surface: 780.887  Positive charged surface: 602.479  Negative charged surface: 178.407  Volume: 446.25
  Hydrophobic surface: 658.098  Hydrophilic surface: 122.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01326829
ENAMINE-ZINC03244572