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PUBCHEM-ZINC03686878

 MMsINC code: MMs03041702
Type: Neutral
Formula: C20H20Cl2N2O2
SMILES:   Clc1c2[nH]c(-c3cc4OCCOc4cc3)c(c2ccc1Cl)CCCCN
InChI:   InChI=1/C20H20Cl2N2O2/c21-15-6-5-14-13(3-1-2-8-23)19(24-20(14)18(15)22)12-4-7-16-17(11-12)26-10-9-25-16/h4-7,11,24H,1-3,8-10,23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.298 g/mol  logS: -5.91807  SlogP: 5.19427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100864  Sterimol/B1: 2.51169  Sterimol/B2: 5.02471  Sterimol/B3: 6.66041
  Sterimol/B4: 8.02822  Sterimol/L: 16.3641 
 
 Surface and Volume Properties
  Accessible surface: 633.831  Positive charged surface: 385.814  Negative charged surface: 243.625  Volume: 349.625
  Hydrophobic surface: 529.867  Hydrophilic surface: 103.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03041703
PUBCHEM-ZINC03686878