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NCID-ZINC05648731

 MMsINC code: MMs02483082
Type: Neutral
Formula: C13H18ClN2+
SMILES:   Clc1ccccc1N\C(=[NH+]\C(C)(C)C)\C=C
InChI:   InChI=1/C13H17ClN2/c1-5-12(16-13(2,3)4)15-11-9-7-6-8-10(11)14/h5-9H,1H2,2-4H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.754 g/mol  logS: -3.8695  SlogP: 2.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134945  Sterimol/B1: 2.37181  Sterimol/B2: 4.02977  Sterimol/B3: 4.89536
  Sterimol/B4: 5.74376  Sterimol/L: 12.2433 
 
 Surface and Volume Properties
  Accessible surface: 474.697  Positive charged surface: 264.115  Negative charged surface: 210.583  Volume: 247.375
  Hydrophobic surface: 383.581  Hydrophilic surface: 91.116
 
 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


MMs02483083
NCID-ZINC05648731