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PUBCHEM-ZINC03739947

 MMsINC code: MMs03066117
Type: Neutral
Formula: C20H20Cl2N2O2
SMILES:   Clc1c2c([nH]c(-c3cc4OCCOc4cc3)c2CCCCN)c(Cl)cc1
InChI:   InChI=1/C20H20Cl2N2O2/c21-14-5-6-15(22)20-18(14)13(3-1-2-8-23)19(24-20)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)=74.1011 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: 0.101571  Sterimol/B1: 2.52136  Sterimol/B2: 5.00507  Sterimol/B3: 6.80678
  Sterimol/B4: 7.95096  Sterimol/L: 15.9079 
 
 Surface and Volume Properties
  Accessible surface: 624.588  Positive charged surface: 381.201  Negative charged surface: 238.995  Volume: 350.25
  Hydrophobic surface: 520.624  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


MMs03066118
PUBCHEM-ZINC03739947