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PUBCHEM-ZINC03722680

 MMsINC code: MMs03056783
Type: Neutral
Formula: C22H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1C1NCCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C22H19Cl2NO/c23-17-6-8-20(21(24)13-17)22-19-9-7-18(12-16(19)10-11-25-22)26-14-15-4-2-1-3-5-15/h1-9,12-13,22,25H,10-11,14H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.705 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: 0.0759448  Sterimol/B1: 3.5194  Sterimol/B2: 5.14364  Sterimol/B3: 5.75852
  Sterimol/B4: 6.23039  Sterimol/L: 17.3641 
 
 Surface and Volume Properties
  Accessible surface: 634.675  Positive charged surface: 324.796  Negative charged surface: 309.879  Volume: 357.375
  Hydrophobic surface: 606.116  Hydrophilic surface: 28.559
 
 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


MMs03056784
PUBCHEM-ZINC03722680