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PUBCHEM-ZINC03688457

 MMsINC code: MMs03042647
Type: Ionized
Formula: C20H23BrClN2O+
SMILES:   Brc1cc(Cl)cc2c1[nH]c(-c1ccccc1OCC)c2CCCC[NH3+]
InChI:   InChI=1/C20H22BrClN2O/c1-2-25-18-9-4-3-8-15(18)19-14(7-5-6-10-23)16-11-13(22)12-17(21)20(16)24-19/h3-4,8-9,11-12,24H,2,5-7,10,23H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.774 g/mol  logS: -6.37777  SlogP: 5.21407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376642  Sterimol/B1: 2.22851  Sterimol/B2: 3.96163  Sterimol/B3: 8.68077
  Sterimol/B4: 10.5053  Sterimol/L: 14.8061 
 
 Surface and Volume Properties
  Accessible surface: 673.74  Positive charged surface: 391.702  Negative charged surface: 278.035  Volume: 374.625
  Hydrophobic surface: 559.452  Hydrophilic surface: 114.288
 
 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:


MMs03042646
PUBCHEM-ZINC03688457