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NCID-ZINC05648729

 MMsINC code: MMs02483080
Type: Neutral
Formula: C13H18ClN2+
SMILES:   Clc1ccc(N\C(=[NH+]\C(C)(C)C)\C=C)cc1
InChI:   InChI=1/C13H17ClN2/c1-5-12(16-13(2,3)4)15-11-8-6-10(14)7-9-11/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)=37.1807 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: 0.133586  Sterimol/B1: 2.35816  Sterimol/B2: 3.7835  Sterimol/B3: 4.89926
  Sterimol/B4: 6.03886  Sterimol/L: 13.172 
 
 Surface and Volume Properties
  Accessible surface: 477.998  Positive charged surface: 265.916  Negative charged surface: 212.082  Volume: 248.375
  Hydrophobic surface: 380.827  Hydrophilic surface: 97.171
 
 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


MMs02483081
NCID-ZINC05648729