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CHEMBRIDGE-ZINC02197824

 MMsINC code: MMs00704152
Type: Neutral
Formula: C18H19BrN3+
SMILES:   BrC(Cn1c2c([nH+]c1-c1ccc(N(C)C)cc1)cccc2)=C
InChI:   InChI=1/C18H18BrN3/c1-13(19)12-22-17-7-5-4-6-16(17)20-18(22)14-8-10-15(11-9-14)21(2)3/h4-11H,1,12H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.275 g/mol  logS: -5.94258  SlogP: 4.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901597  Sterimol/B1: 3.33092  Sterimol/B2: 4.67067  Sterimol/B3: 4.83555
  Sterimol/B4: 5.97952  Sterimol/L: 16.0159 
 
 Surface and Volume Properties
  Accessible surface: 561.574  Positive charged surface: 362.966  Negative charged surface: 198.607  Volume: 327.25
  Hydrophobic surface: 494.778  Hydrophilic surface: 66.796
 
 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


MMs00704153
CHEMBRIDGE-ZINC02197824