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ENAMINE-ZINC03387465

 MMsINC code: MMs01411564
Type: Neutral
Formula: C14H16ClN2O2+
SMILES:   Clc1cc(Nc2[n+](cccc2)C)c(OC)cc1OC
InChI:   InChI=1/C14H15ClN2O2/c1-17-7-5-4-6-14(17)16-11-8-10(15)12(18-2)9-13(11)19-3/h4-9H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.747 g/mol  logS: -2.76299  SlogP: 3.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15692  Sterimol/B1: 2.18894  Sterimol/B2: 4.63165  Sterimol/B3: 5.59986
  Sterimol/B4: 5.87349  Sterimol/L: 14.2034 
 
 Surface and Volume Properties
  Accessible surface: 504.717  Positive charged surface: 367.056  Negative charged surface: 137.662  Volume: 262.25
  Hydrophobic surface: 444.396  Hydrophilic surface: 60.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.