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PUBCHEM-ZINC03690146

 MMsINC code: MMs03043446
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(cc(OC)cc2C)c1CCCC[NH3+]
InChI:   InChI=1/C20H22Cl2N2O/c1-12-9-14(25-2)11-17-15(5-3-4-8-23)20(24-19(12)17)16-7-6-13(21)10-18(16)22/h6-7,9-11,24H,3-5,8,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -5.85493  SlogP: 5.02329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910439  Sterimol/B1: 2.70824  Sterimol/B2: 4.92987  Sterimol/B3: 5.80762
  Sterimol/B4: 8.28089  Sterimol/L: 14.4819 
 
 Surface and Volume Properties
  Accessible surface: 660.76  Positive charged surface: 419.31  Negative charged surface: 237.559  Volume: 362.375
  Hydrophobic surface: 557.907  Hydrophilic surface: 102.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03043445
PUBCHEM-ZINC03690146