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ENAMINE-ZINC03289977

 MMsINC code: MMs01352754
Type: Neutral
Formula: C9H12ClN2+
SMILES:   Clc1[nH+]c(N2CCCC2)ccc1
InChI:   InChI=1/C9H11ClN2/c10-8-4-3-5-9(11-8)12-6-1-2-7-12/h3-5H,1-2,6-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.662 g/mol  logS: -1.93895  SlogP: 1.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490171  Sterimol/B1: 2.45878  Sterimol/B2: 2.80715  Sterimol/B3: 2.99464
  Sterimol/B4: 5.94574  Sterimol/L: 11.2636 
 
 Surface and Volume Properties
  Accessible surface: 376.865  Positive charged surface: 235.485  Negative charged surface: 141.38  Volume: 177.5
  Hydrophobic surface: 339.46  Hydrophilic surface: 37.405
 
 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


MMs01352755
ENAMINE-ZINC03289977