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ASINEX-ZINC04999723

 MMsINC code: MMs00428721
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCCN1CCOCC1
InChI:   InChI=1/C20H26ClN3O3/c1-25-19-12-17(14-23-5-6-24-7-9-26-10-8-24)11-18(21)20(19)27-15-16-3-2-4-22-13-16/h2-4,11-13,23H,5-10,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -2.65956  SlogP: 3.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320597  Sterimol/B1: 2.31106  Sterimol/B2: 3.51719  Sterimol/B3: 3.74152
  Sterimol/B4: 8.30627  Sterimol/L: 21.7317 
 
 Surface and Volume Properties
  Accessible surface: 696.603  Positive charged surface: 538.248  Negative charged surface: 158.356  Volume: 376.875
  Hydrophobic surface: 628.378  Hydrophilic surface: 68.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00428722
ASINEX-ZINC04999723