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PUBCHEM-ZINC03702673

 MMsINC code: MMs03049580
Type: Neutral
Formula: C22H19Cl2NO
SMILES:   Clc1cccc(Cl)c1C1NCCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C22H19Cl2NO/c23-19-7-4-8-20(24)21(19)22-18-10-9-17(13-16(18)11-12-25-22)26-14-15-5-2-1-3-6-15/h1-10,13,22,25H,11-12,14H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.306 g/mol  logS: -6.36401  SlogP: 6.16937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836718  Sterimol/B1: 4.07781  Sterimol/B2: 5.09177  Sterimol/B3: 5.1488
  Sterimol/B4: 5.76279  Sterimol/L: 16.7758 
 
 Surface and Volume Properties
  Accessible surface: 622.936  Positive charged surface: 322.698  Negative charged surface: 300.238  Volume: 355.625
  Hydrophobic surface: 601.195  Hydrophilic surface: 21.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03049581
PUBCHEM-ZINC03702673