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IBS-ZINC05245628

 MMsINC code: MMs01933870
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNC(C)c1ccccc1
InChI:   InChI=1/C22H23ClN2O2/c1-16(19-6-4-3-5-7-19)24-13-17-8-10-20(21(12-17)26-2)27-15-18-9-11-22(23)25-14-18/h3-12,14,16,24H,13,15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.87656  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701937  Sterimol/B1: 3.68318  Sterimol/B2: 3.8563  Sterimol/B3: 4.06615
  Sterimol/B4: 6.90324  Sterimol/L: 21.0107 
 
 Surface and Volume Properties
  Accessible surface: 702.036  Positive charged surface: 420.719  Negative charged surface: 281.316  Volume: 378
  Hydrophobic surface: 630.377  Hydrophilic surface: 71.659
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01933871
IBS-ZINC05245628