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IBS-ZINC06665123

 MMsINC code: MMs01964163
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCCN2CCOCC2)cc1O
InChI:   InChI=1/C21H22ClN3O3/c22-16-3-1-15(2-4-16)19-14-23-24-21(19)18-6-5-17(13-20(18)26)28-12-9-25-7-10-27-11-8-25/h1-6,13-14,26H,7-12H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.25457  SlogP: 3.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687256  Sterimol/B1: 3.14009  Sterimol/B2: 4.71096  Sterimol/B3: 5.71983
  Sterimol/B4: 6.45876  Sterimol/L: 17.4262 
 
 Surface and Volume Properties
  Accessible surface: 664.933  Positive charged surface: 437.019  Negative charged surface: 227.914  Volume: 371.375
  Hydrophobic surface: 524.607  Hydrophilic surface: 140.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01964164
IBS-ZINC06665123