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ASINEX-ZINC04998075

 MMsINC code: MMs00427418
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)CNCc1ncccc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-22-13-17(14-24-15-19-8-5-6-12-25-19)10-11-21(22)27-16-18-7-3-4-9-20(18)23/h3-13,24H,2,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.71822  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073589  Sterimol/B1: 2.39667  Sterimol/B2: 4.23127  Sterimol/B3: 4.49707
  Sterimol/B4: 10.5535  Sterimol/L: 19.3882 
 
 Surface and Volume Properties
  Accessible surface: 709.522  Positive charged surface: 441.341  Negative charged surface: 268.181  Volume: 374.25
  Hydrophobic surface: 641.671  Hydrophilic surface: 67.851
 
 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


MMs00427419
ASINEX-ZINC04998075