logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04976382

 MMsINC code: MMs03187028
Type: Ionized
Formula: C17H22NO+
SMILES:   OC(C([NH2+]CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/p+1/t16-,17+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=56.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.19533  SlogP: 2.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152839  Sterimol/B1: 3.39269  Sterimol/B2: 3.7036  Sterimol/B3: 4.14918
  Sterimol/B4: 6.54149  Sterimol/L: 15.1493 
 
 Surface and Volume Properties
  Accessible surface: 527.554  Positive charged surface: 357.877  Negative charged surface: 169.676  Volume: 284.875
  Hydrophobic surface: 453.862  Hydrophilic surface: 73.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03187027
PUBCHEM-ZINC04976382