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PUBCHEM-ZINC03686878

 MMsINC code: MMs03041703
Type: Ionized
Formula: C20H21Cl2N2O2+
SMILES:   Clc1c2[nH]c(-c3cc4OCCOc4cc3)c(c2ccc1Cl)CCCC[NH3+]
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.306 g/mol  logS: -5.89368  SlogP: 4.47747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101235  Sterimol/B1: 2.56811  Sterimol/B2: 5.31756  Sterimol/B3: 7.02264
  Sterimol/B4: 7.73715  Sterimol/L: 15.18 
 
 Surface and Volume Properties
  Accessible surface: 654.127  Positive charged surface: 418.053  Negative charged surface: 231.395  Volume: 357.75
  Hydrophobic surface: 535.049  Hydrophilic surface: 119.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041702
PUBCHEM-ZINC03686878