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PUBCHEM-ZINC05636966

 MMsINC code: MMs03331505
Type: Neutral
Formula: C18H19Cl2N
SMILES:   Clc1ccccc1C(N1CCCCC1)c1cc(Cl)ccc1
InChI:   InChI=1/C18H19Cl2N/c19-15-8-6-7-14(13-15)18(21-11-4-1-5-12-21)16-9-2-3-10-17(16)20/h2-3,6-10,13,18H,1,4-5,11-12H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.263 g/mol  logS: -5.24696  SlogP: 5.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271002  Sterimol/B1: 2.91902  Sterimol/B2: 3.87944  Sterimol/B3: 5.93563
  Sterimol/B4: 8.79023  Sterimol/L: 11.3169 
 
 Surface and Volume Properties
  Accessible surface: 529.514  Positive charged surface: 284.746  Negative charged surface: 244.768  Volume: 304.125
  Hydrophobic surface: 529.514  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03331506
PUBCHEM-ZINC05636966