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NCID-ZINC01579367

 MMsINC code: MMs02237185
Type: Neutral
Formula: C14H20ClN2+
SMILES:   Clc1ccc(N\C(=[NH+]\C(C)(C)C)\C(C)=C)cc1
InChI:   InChI=1/C14H19ClN2/c1-10(2)13(17-14(3,4)5)16-12-8-6-11(15)7-9-12/h6-9H,1H2,2-5H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.781 g/mol  logS: -3.88645  SlogP: 2.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144952  Sterimol/B1: 2.38387  Sterimol/B2: 3.28096  Sterimol/B3: 4.34598
  Sterimol/B4: 7.316  Sterimol/L: 14.5463 
 
 Surface and Volume Properties
  Accessible surface: 496.748  Positive charged surface: 280.618  Negative charged surface: 216.13  Volume: 265.5
  Hydrophobic surface: 416.482  Hydrophilic surface: 80.266
 
 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


MMs02237186
NCID-ZINC01579367