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PUBCHEM-ZINC00174307

 MMsINC code: MMs02636386
Type: Ionized
Formula: C17H20NO2+
SMILES:   O1Cc2c(COC1C[NH2+]Cc1ccccc1)cccc2
InChI:   InChI=1/C17H19NO2/c1-2-6-14(7-3-1)10-18-11-17-19-12-15-8-4-5-9-16(15)13-20-17/h1-9,17-18H,10-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -3.1573  SlogP: 2.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183279  Sterimol/B1: 2.83731  Sterimol/B2: 4.03192  Sterimol/B3: 4.03456
  Sterimol/B4: 6.82728  Sterimol/L: 12.5848 
 
 Surface and Volume Properties
  Accessible surface: 539.987  Positive charged surface: 368.226  Negative charged surface: 171.762  Volume: 282.75
  Hydrophobic surface: 481.488  Hydrophilic surface: 58.499
 
 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:


MMs02636385
PUBCHEM-ZINC00174307