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ASINEX-ZINC04999709

 MMsINC code: MMs00428694
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(cc1)C)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C22H23ClN2O2/c1-16-5-7-17(8-6-16)15-27-22-20(23)10-19(11-21(22)26-2)14-25-13-18-4-3-9-24-12-18/h3-12,25H,13-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.68762  SlogP: 4.69382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510213  Sterimol/B1: 2.81843  Sterimol/B2: 3.83539  Sterimol/B3: 4.52748
  Sterimol/B4: 7.80692  Sterimol/L: 20.7594 
 
 Surface and Volume Properties
  Accessible surface: 699.187  Positive charged surface: 474.123  Negative charged surface: 225.064  Volume: 381.625
  Hydrophobic surface: 638.635  Hydrophilic surface: 60.552
 
 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:


MMs00428693
ASINEX-ZINC04999709