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PUBCHEM-ZINC06870258

 MMsINC code: MMs03884072
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OCC)CNCc1cccnc1
InChI:   InChI=1/C22H22Cl2N2O2/c1-2-27-22-10-16(12-26-14-17-4-3-9-25-13-17)5-8-21(22)28-15-18-6-7-19(23)11-20(18)24/h3-11,13,26H,2,12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -5.29959  SlogP: 6.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069303  Sterimol/B1: 2.39409  Sterimol/B2: 4.27293  Sterimol/B3: 4.52775
  Sterimol/B4: 10.5277  Sterimol/L: 20.5501 
 
 Surface and Volume Properties
  Accessible surface: 730.946  Positive charged surface: 426.669  Negative charged surface: 304.278  Volume: 390.25
  Hydrophobic surface: 659.268  Hydrophilic surface: 71.678
 
 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


MMs03884073
PUBCHEM-ZINC06870258