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CHEMBRIDGE-ZINC05005655

 MMsINC code: MMs00825112
Type: Neutral
Formula: C16H20ClN2+
SMILES:   Clc1cc2[nH+]c(N(CC(C)=C)CC)cc(c2cc1)C
InChI:   InChI=1/C16H19ClN2/c1-5-19(10-11(2)3)16-8-12(4)14-7-6-13(17)9-15(14)18-16/h6-9H,2,5,10H2,1,3-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.803 g/mol  logS: -4.2363  SlogP: 4.01812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956838  Sterimol/B1: 2.35876  Sterimol/B2: 2.37262  Sterimol/B3: 4.35039
  Sterimol/B4: 8.43144  Sterimol/L: 13.6175 
 
 Surface and Volume Properties
  Accessible surface: 519.802  Positive charged surface: 293.47  Negative charged surface: 220.775  Volume: 285.25
  Hydrophobic surface: 444.291  Hydrophilic surface: 75.511
 
 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


MMs00825113
CHEMBRIDGE-ZINC05005655