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


CHEMBLOCK-ZINC04140714

 MMsINC code: MMs00543440
Type: Neutral
Formula: C15H22N4O3
SMILES:   O1CCCC1CNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2/t13-/m0/s1

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)=161.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -2.50978  SlogP: 1.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415952  Sterimol/B1: 3.23966  Sterimol/B2: 3.26719  Sterimol/B3: 4.67653
  Sterimol/B4: 6.70702  Sterimol/L: 15.4997 
 
 Surface and Volume Properties
  Accessible surface: 554.879  Positive charged surface: 406.171  Negative charged surface: 148.708  Volume: 288.625
  Hydrophobic surface: 417.667  Hydrophilic surface: 137.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00543441
CHEMBLOCK-ZINC04140714