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NCID-ZINC01576215

 MMsINC code: MMs02234821
Type: Neutral
Formula: C14H20ClN2+
SMILES:   ClC(/C(=[NH+]/C(C)(C)C)/Nc1ccccc1C)=C
InChI:   InChI=1/C14H19ClN2/c1-10-8-6-7-9-12(10)16-13(11(2)15)17-14(3,4)5/h6-9H,2H2,1,3-5H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.781 g/mol  logS: -4.12651  SlogP: 2.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135993  Sterimol/B1: 3.19612  Sterimol/B2: 3.41362  Sterimol/B3: 5.29927
  Sterimol/B4: 6.56508  Sterimol/L: 12.2261 
 
 Surface and Volume Properties
  Accessible surface: 483.949  Positive charged surface: 280.893  Negative charged surface: 203.056  Volume: 266
  Hydrophobic surface: 403.168  Hydrophilic surface: 80.781
 
 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


MMs02234822
NCID-ZINC01576215