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MAYBRIDGE-ZINC04321652

 MMsINC code: MMs02165226
Type: Ionized
Formula: C19H22Cl2NO+
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CCC(CC1)c1ccccc1OC
InChI:   InChI=1/C19H21Cl2NO/c1-23-19-5-3-2-4-17(19)14-8-10-22(11-9-14)13-15-6-7-16(20)12-18(15)21/h2-7,12,14H,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.297 g/mol  logS: -5.00721  SlogP: 4.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936728  Sterimol/B1: 2.54644  Sterimol/B2: 3.50125  Sterimol/B3: 5.0032
  Sterimol/B4: 7.48428  Sterimol/L: 16.9521 
 
 Surface and Volume Properties
  Accessible surface: 593.278  Positive charged surface: 363.335  Negative charged surface: 229.943  Volume: 338.5
  Hydrophobic surface: 575.61  Hydrophilic surface: 17.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02165225
MAYBRIDGE-ZINC04321652