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ACROSORGANICS-ZINC00056477

 MMsINC code: MMs00003151
Type: Ionized
Formula: C22H24NO2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)CC[NH3+]
InChI:   InChI=1/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -4.72344  SlogP: 4.16177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531032  Sterimol/B1: 2.76173  Sterimol/B2: 3.48707  Sterimol/B3: 3.61166
  Sterimol/B4: 9.25098  Sterimol/L: 16.9629 
 
 Surface and Volume Properties
  Accessible surface: 629.836  Positive charged surface: 429.395  Negative charged surface: 200.441  Volume: 355.875
  Hydrophobic surface: 529.717  Hydrophilic surface: 100.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00003150
ACROSORGANICS-ZINC00056477