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PUBCHEM-ZINC03725982

 MMsINC code: MMs03058192
Type: Neutral
Formula: C20H25ClN2O2
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C20H25ClN2O2/c1-3-25-18-8-7-16(14-19(18)24-2)20(23-11-9-22-10-12-23)15-5-4-6-17(21)13-15/h4-8,13-14,20,22H,3,9-12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.885 g/mol  logS: -4.10227  SlogP: 3.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277174  Sterimol/B1: 4.55124  Sterimol/B2: 4.97927  Sterimol/B3: 6.8525
  Sterimol/B4: 7.03228  Sterimol/L: 14.819 
 
 Surface and Volume Properties
  Accessible surface: 633.318  Positive charged surface: 451.068  Negative charged surface: 182.251  Volume: 352.375
  Hydrophobic surface: 564.457  Hydrophilic surface: 68.861
 
 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


MMs03058193
PUBCHEM-ZINC03725982