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


PUBCHEM-ZINC06405102

 MMsINC code: MMs03709140
Type: Neutral
Formula: C16H21N4O2+
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C16H20N4O2/c1-12-4-5-14(10-13(12)2)19-16(22)15(21)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,18,19,21,22)/p+1

Download   format file 
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)=80.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.17733  SlogP: 1.33044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251624  Sterimol/B1: 3.06025  Sterimol/B2: 3.68218  Sterimol/B3: 3.7738
  Sterimol/B4: 5.07692  Sterimol/L: 19.3838 
 
 Surface and Volume Properties
  Accessible surface: 600.57  Positive charged surface: 450.467  Negative charged surface: 150.103  Volume: 299.625
  Hydrophobic surface: 395.948  Hydrophilic surface: 204.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.