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ASINEX-ZINC04413527

 MMsINC code: MMs00334292
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)CNCc1cccnc1
InChI:   InChI=1/C22H22Cl2N2O2/c1-2-27-21-11-18(14-26-13-17-4-3-9-25-12-17)10-20(24)22(21)28-15-16-5-7-19(23)8-6-16/h3-12,26H,2,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -5.29959  SlogP: 6.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627322  Sterimol/B1: 2.44126  Sterimol/B2: 4.17328  Sterimol/B3: 4.32084
  Sterimol/B4: 9.4987  Sterimol/L: 20.7553 
 
 Surface and Volume Properties
  Accessible surface: 717.874  Positive charged surface: 418.429  Negative charged surface: 299.444  Volume: 391.75
  Hydrophobic surface: 642.882  Hydrophilic surface: 74.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00334293
ASINEX-ZINC04413527