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ENAMINE-ZINC06938470

 MMsINC code: MMs01714192
Type: Neutral
Formula: C17H28BrN2O3+
SMILES:   Brc1cc(OC)c(OC)cc1CC(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C17H27BrN2O3/c1-5-20(6-2)9-7-8-19-17(21)11-13-10-15(22-3)16(23-4)12-14(13)18/h10,12H,5-9,11H2,1-4H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.326 g/mol  logS: -3.51332  SlogP: 1.43977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041794  Sterimol/B1: 3.07318  Sterimol/B2: 3.57889  Sterimol/B3: 3.66701
  Sterimol/B4: 7.67811  Sterimol/L: 19.0009 
 
 Surface and Volume Properties
  Accessible surface: 671.136  Positive charged surface: 496.377  Negative charged surface: 174.759  Volume: 360.625
  Hydrophobic surface: 559.832  Hydrophilic surface: 111.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01714193
ENAMINE-ZINC06938470