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CHEMBRIDGE-ZINC02863726

 MMsINC code: MMs00728887
Type: Ionized
Formula: C19H22NO2+
SMILES:   O(CC)c1cc(ccc1OCC#C)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C19H21NO2/c1-3-12-22-18-11-10-17(13-19(18)21-4-2)15-20-14-16-8-6-5-7-9-16/h1,5-11,13,20H,4,12,14-15H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.39 g/mol  logS: -4.21551  SlogP: 2.89371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945699  Sterimol/B1: 2.52913  Sterimol/B2: 3.93404  Sterimol/B3: 4.36158
  Sterimol/B4: 8.21277  Sterimol/L: 18.038 
 
 Surface and Volume Properties
  Accessible surface: 636.509  Positive charged surface: 402.038  Negative charged surface: 234.47  Volume: 319.125
  Hydrophobic surface: 545.832  Hydrophilic surface: 90.677
 
 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:


MMs00728886
CHEMBRIDGE-ZINC02863726