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IBS-ZINC02333182

 MMsINC code: MMs01835060
Type: Neutral
Formula: C14H18BrN2+
SMILES:   BrC(Cn1c2c([nH+]c1CCCC)cccc2)=C
InChI:   InChI=1/C14H17BrN2/c1-3-4-9-14-16-12-7-5-6-8-13(12)17(14)10-11(2)15/h5-8H,2-4,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.216 g/mol  logS: -4.55401  SlogP: 4.08187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963292  Sterimol/B1: 2.31278  Sterimol/B2: 4.75569  Sterimol/B3: 5.51084
  Sterimol/B4: 6.05385  Sterimol/L: 14.096 
 
 Surface and Volume Properties
  Accessible surface: 502.769  Positive charged surface: 296.275  Negative charged surface: 206.493  Volume: 269.5
  Hydrophobic surface: 412.794  Hydrophilic surface: 89.975
 
 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


MMs01835061
IBS-ZINC02333182