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PUBCHEM-ZINC03741511

 MMsINC code: MMs03066937
Type: Ionized
Formula: C20H22ClN2O2+
SMILES:   Clc1c2c([nH]c(-c3cc4OCOc4cc3)c2CCCC[NH3+])c(cc1)C
InChI:   InChI=1/C20H21ClN2O2/c1-12-5-7-15(21)18-14(4-2-3-9-22)20(23-19(12)18)13-6-8-16-17(10-13)25-11-24-16/h5-8,10,23H,2-4,9,11,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.861 g/mol  logS: -5.02536  SlogP: 4.08999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086207  Sterimol/B1: 2.41072  Sterimol/B2: 4.3509  Sterimol/B3: 6.07764
  Sterimol/B4: 6.77404  Sterimol/L: 13.8358 
 
 Surface and Volume Properties
  Accessible surface: 618.854  Positive charged surface: 414.284  Negative charged surface: 200.266  Volume: 344.125
  Hydrophobic surface: 472.692  Hydrophilic surface: 146.162
 
 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:


MMs03066936
PUBCHEM-ZINC03741511