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CHEMBRIDGE-ZINC04661539

 MMsINC code: MMs00775156
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-21-13-19(15-25-14-17-8-10-24-11-9-17)12-20(23)22(21)27-16-18-6-4-3-5-7-18/h3-13,25H,2,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.54091  SlogP: 4.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576839  Sterimol/B1: 2.48455  Sterimol/B2: 3.84661  Sterimol/B3: 4.0534
  Sterimol/B4: 9.46437  Sterimol/L: 19.181 
 
 Surface and Volume Properties
  Accessible surface: 696.402  Positive charged surface: 460.696  Negative charged surface: 235.706  Volume: 380.75
  Hydrophobic surface: 614.591  Hydrophilic surface: 81.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00775155
CHEMBRIDGE-ZINC04661539