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PUBCHEM-ZINC01566015

 MMsINC code: MMs02814643
Type: Neutral
Formula: C16H20Cl2N2
SMILES:   Clc1cc(Cl)ccc1C(CCCCC)Cn1ccnc1
InChI:   InChI=1/C16H20Cl2N2/c1-2-3-4-5-13(11-20-9-8-19-12-20)15-7-6-14(17)10-16(15)18/h6-10,12-13H,2-5,11H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.256 g/mol  logS: -5.44371  SlogP: 5.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122415  Sterimol/B1: 3.6717  Sterimol/B2: 4.57258  Sterimol/B3: 4.66373
  Sterimol/B4: 7.15686  Sterimol/L: 15.2823 
 
 Surface and Volume Properties
  Accessible surface: 543.176  Positive charged surface: 331.27  Negative charged surface: 211.906  Volume: 301.5
  Hydrophobic surface: 488.419  Hydrophilic surface: 54.757
 
 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: no related molecules available.