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


PUBCHEM-ZINC03696032

 MMsINC code: MMs03046062
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(CC)c1cc(CC)c(cc1)C1[NH2+]CCc2c1cc(O)c(O)c2
InChI:   InChI=1/C19H23NO3/c1-3-12-9-14(23-4-2)5-6-15(12)19-16-11-18(22)17(21)10-13(16)7-8-20-19/h5-6,9-11,19-22H,3-4,7-8H2,1-2H3/p+1/t19-/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)=53.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -3.69559  SlogP: 2.36324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186043  Sterimol/B1: 2.21527  Sterimol/B2: 2.91023  Sterimol/B3: 5.47069
  Sterimol/B4: 8.9441  Sterimol/L: 14.8794 
 
 Surface and Volume Properties
  Accessible surface: 571.02  Positive charged surface: 410.514  Negative charged surface: 160.506  Volume: 320.875
  Hydrophobic surface: 407.13  Hydrophilic surface: 163.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   
Parent related molecule:


MMs03046061
PUBCHEM-ZINC03696032