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CHEMBRIDGE-ZINC04657417

 MMsINC code: MMs00774732
Type: Ionized
Formula: C22H24NO+
SMILES:   O(CC)c1ccc(cc1)C[NH2+]C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23NO/c1-2-24-21-15-13-18(14-16-21)17-23-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22-23H,2,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.44 g/mol  logS: -5.01438  SlogP: 4.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094762  Sterimol/B1: 3.61286  Sterimol/B2: 4.48188  Sterimol/B3: 5.32214
  Sterimol/B4: 6.67014  Sterimol/L: 17.2787 
 
 Surface and Volume Properties
  Accessible surface: 642.472  Positive charged surface: 400.783  Negative charged surface: 241.689  Volume: 348.75
  Hydrophobic surface: 596.631  Hydrophilic surface: 45.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00774731
CHEMBRIDGE-ZINC04657417