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


PUBCHEM-ZINC00002322

 MMsINC code: MMs02625600
Type: Ionized
Formula: C16H23N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccccc1-n1cccc1
InChI:   InChI=1/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3/p+1/t14-/m1/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)=62.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -1.79078  SlogP: 1.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375902  Sterimol/B1: 2.93425  Sterimol/B2: 3.72952  Sterimol/B3: 4.58584
  Sterimol/B4: 6.81084  Sterimol/L: 15.6743 
 
 Surface and Volume Properties
  Accessible surface: 556.549  Positive charged surface: 357.909  Negative charged surface: 198.639  Volume: 290.75
  Hydrophobic surface: 435.726  Hydrophilic surface: 120.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   
Parent related molecule:


MMs02625599
PUBCHEM-ZINC00002322