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CHEMDIV-ZINC02459659

 MMsINC code: MMs00876912
Type: Tautomer
Formula: C17H19BrN3+
SMILES:   Brc1ccc(NCc2[nH+]c3c(n2CCC)cccc3)cc1
InChI:   InChI=1/C17H18BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.264 g/mol  logS: -4.68975  SlogP: 4.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735728  Sterimol/B1: 2.11798  Sterimol/B2: 2.9455  Sterimol/B3: 3.79268
  Sterimol/B4: 8.12654  Sterimol/L: 17.4515 
 
 Surface and Volume Properties
  Accessible surface: 568.369  Positive charged surface: 319.577  Negative charged surface: 248.792  Volume: 311.75
  Hydrophobic surface: 481.944  Hydrophilic surface: 86.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00876911
CHEMDIV-ZINC02459659