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PUBCHEM-ZINC03686870

 MMsINC code: MMs03041697
Type: Ionized
Formula: C22H27Cl2N2O2+
SMILES:   Clc1c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2ccc1Cl)CCCC[NH3+]
InChI:   InChI=1/C22H26Cl2N2O2/c1-3-27-18-11-8-14(13-19(18)28-4-2)21-15(7-5-6-12-25)16-9-10-17(23)20(24)22(16)26-21/h8-11,13,26H,3-7,12,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.376 g/mol  logS: -6.39926  SlogP: 5.50367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223729  Sterimol/B1: 2.64214  Sterimol/B2: 7.17664  Sterimol/B3: 7.34672
  Sterimol/B4: 7.45111  Sterimol/L: 17.2315 
 
 Surface and Volume Properties
  Accessible surface: 751.569  Positive charged surface: 495.726  Negative charged surface: 250.465  Volume: 405.375
  Hydrophobic surface: 603.148  Hydrophilic surface: 148.421
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041696
PUBCHEM-ZINC03686870