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


PUBCHEM-ZINC05734855

 MMsINC code: MMs03365014
Type: Neutral
Formula: C17H26N5O3+
SMILES:   OC=1N(CCCCCC)C(=O)NC(=O)C=1\C=N\CCC[n+]1cc[nH]c1
InChI:   InChI=1/C17H25N5O3/c1-2-3-4-5-10-22-16(24)14(15(23)20-17(22)25)12-18-7-6-9-21-11-8-19-13-21/h8,11-13H,2-7,9-10H2,1H3,(H2,18,20,23,24,25)/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)=17.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -2.95185  SlogP: 1.9312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346916  Sterimol/B1: 2.29773  Sterimol/B2: 3.18757  Sterimol/B3: 4.51668
  Sterimol/B4: 6.77304  Sterimol/L: 22.4448 
 
 Surface and Volume Properties
  Accessible surface: 664.501  Positive charged surface: 550.207  Negative charged surface: 114.294  Volume: 342.5
  Hydrophobic surface: 384.216  Hydrophilic surface: 280.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.