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CHEMBRIDGE-ZINC02573287

 MMsINC code: MMs00712438
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1cc(ccc1)C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-16-8-6-14(7-9-16)10-11-18-13-15-4-3-5-17(12-15)20-2/h3-9,12,18H,10-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.03112  SlogP: 2.27627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254508  Sterimol/B1: 2.74426  Sterimol/B2: 3.44469  Sterimol/B3: 3.66898
  Sterimol/B4: 5.2233  Sterimol/L: 19.4853 
 
 Surface and Volume Properties
  Accessible surface: 581.324  Positive charged surface: 433.402  Negative charged surface: 147.922  Volume: 291.25
  Hydrophobic surface: 531.825  Hydrophilic surface: 49.499
 
 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:


MMs00712437
CHEMBRIDGE-ZINC02573287