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PUBCHEM-ZINC03725694

 MMsINC code: MMs03058004
Type: Neutral
Formula: C20H24Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C20H24Cl2N2O2/c1-3-26-19-12-14(4-7-18(19)25-2)20(24-10-8-23-9-11-24)16-6-5-15(21)13-17(16)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.33 g/mol  logS: -4.83656  SlogP: 4.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337407  Sterimol/B1: 2.49236  Sterimol/B2: 6.28594  Sterimol/B3: 6.62619
  Sterimol/B4: 7.90022  Sterimol/L: 13.9258 
 
 Surface and Volume Properties
  Accessible surface: 637.075  Positive charged surface: 427.46  Negative charged surface: 209.616  Volume: 367.375
  Hydrophobic surface: 567.493  Hydrophilic surface: 69.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058005
PUBCHEM-ZINC03725694