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CHEMDIV-ZINC06752636

 MMsINC code: MMs01015835
Type: Neutral
Formula: C17H18BrN2+
SMILES:   Brc1ccc(cc1)-c1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C17H17BrN2/c1-2-3-12-20-16-7-5-4-6-15(16)19-17(20)13-8-10-14(18)11-9-13/h4-11H,2-3,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.249 g/mol  logS: -6.49445  SlogP: 4.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114173  Sterimol/B1: 2.36594  Sterimol/B2: 2.75011  Sterimol/B3: 3.80319
  Sterimol/B4: 9.26908  Sterimol/L: 15.197 
 
 Surface and Volume Properties
  Accessible surface: 556.056  Positive charged surface: 312.031  Negative charged surface: 244.025  Volume: 298.5
  Hydrophobic surface: 489.854  Hydrophilic surface: 66.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01015836
CHEMDIV-ZINC06752636