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PUBCHEM-ZINC02518825

MMsINC code: MMs02891797

Type: Ionized
Formula: C17H22NO2+
SMILES:   O1CC[NH+](CC1)CC(Oc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C17H21NO2/c1-14(13-18-8-10-19-11-9-18)20-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11,13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.80533  SlogP: 1.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133888  Sterimol/B1: 2.14084  Sterimol/B2: 2.76381  Sterimol/B3: 5.01598
  Sterimol/B4: 7.74208  Sterimol/L: 14.2944 
 
 Surface and Volume Properties
  Accessible surface: 529.408  Positive charged surface: 375.481  Negative charged surface: 144.4  Volume: 287.25
  Hydrophobic surface: 476.977  Hydrophilic surface: 52.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02891796
PUBCHEM-ZINC02518825