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IBS-ZINC05346473

 MMsINC code: MMs01942007
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C21H20ClN3O3/c22-16-2-3-17-15(10-16)11-18(23-17)21(26)25-7-5-24(6-8-25)12-14-1-4-19-20(9-14)28-13-27-19/h1-4,9-11,23H,5-8,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -4.37186  SlogP: 3.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337516  Sterimol/B1: 2.408  Sterimol/B2: 3.28022  Sterimol/B3: 3.78989
  Sterimol/B4: 6.36257  Sterimol/L: 21.0952 
 
 Surface and Volume Properties
  Accessible surface: 643.716  Positive charged surface: 386.26  Negative charged surface: 252.479  Volume: 357.75
  Hydrophobic surface: 531.976  Hydrophilic surface: 111.74
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01942008
IBS-ZINC05346473