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ASINEX-ZINC04998077

 MMsINC code: MMs00427422
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)CNCc1ncccc1
InChI:   InChI=1/C22H22Cl2N2O2/c1-2-27-21-12-17(13-25-14-19-5-3-4-10-26-19)11-20(24)22(21)28-15-16-6-8-18(23)9-7-16/h3-12,25H,2,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -5.45251  SlogP: 6.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654996  Sterimol/B1: 2.43726  Sterimol/B2: 4.0574  Sterimol/B3: 4.35606
  Sterimol/B4: 9.5181  Sterimol/L: 20.7631 
 
 Surface and Volume Properties
  Accessible surface: 719.522  Positive charged surface: 410.866  Negative charged surface: 308.656  Volume: 392.625
  Hydrophobic surface: 646.483  Hydrophilic surface: 73.039
 
 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


MMs00427423
ASINEX-ZINC04998077