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


PUBCHEM-ZINC05361868

 MMsINC code: MMs03248864
Type: Ionized
Formula: C16H21N4O+
SMILES:   O(C)c1ccccc1C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H20N4O/c1-21-15-6-3-2-5-14(15)13-19-9-11-20(12-10-19)16-17-7-4-8-18-16/h2-8H,9-13H2,1H3/p+1

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)=54.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -2.65751  SlogP: 0.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113551  Sterimol/B1: 2.28095  Sterimol/B2: 3.19314  Sterimol/B3: 4.64043
  Sterimol/B4: 7.05155  Sterimol/L: 16.4391 
 
 Surface and Volume Properties
  Accessible surface: 547.212  Positive charged surface: 447.383  Negative charged surface: 99.8288  Volume: 293.5
  Hydrophobic surface: 495.609  Hydrophilic surface: 51.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03248863
PUBCHEM-ZINC05361868