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ENAMINE-ZINC06938470

 MMsINC code: MMs01714193
Type: Tautomer
Formula: C17H27BrN2O3
SMILES:   Brc1cc(OC)c(OC)cc1CC(=O)NCCCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.318 g/mol  logS: -3.53771  SlogP: 2.85687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360364  Sterimol/B1: 3.2883  Sterimol/B2: 3.63602  Sterimol/B3: 4.02157
  Sterimol/B4: 6.28774  Sterimol/L: 19.1038 
 
 Surface and Volume Properties
  Accessible surface: 664.486  Positive charged surface: 490.992  Negative charged surface: 173.494  Volume: 351.75
  Hydrophobic surface: 565.294  Hydrophilic surface: 99.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01714192
ENAMINE-ZINC06938470