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PUBCHEM-ZINC04935193

 MMsINC code: MMs03185341
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-21-13-18(14-24-15-19-10-6-7-11-25-19)12-20(23)22(21)27-16-17-8-4-3-5-9-17/h3-13,24H,2,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.69383  SlogP: 4.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581358  Sterimol/B1: 2.33886  Sterimol/B2: 2.93571  Sterimol/B3: 4.87124
  Sterimol/B4: 9.24869  Sterimol/L: 20.3428 
 
 Surface and Volume Properties
  Accessible surface: 700.692  Positive charged surface: 454.228  Negative charged surface: 246.464  Volume: 382.875
  Hydrophobic surface: 636.885  Hydrophilic surface: 63.807
 
 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:


MMs03185340
PUBCHEM-ZINC04935193