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


ASINEX-ZINC03877907

 MMsINC code: MMs00291212
Type: Neutral
Formula: C15H22N4O3
SMILES:   O1CCN(CC1)c1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C15H22N4O3/c1-16-4-6-17(7-5-16)13-2-3-14(19(20)21)15(12-13)18-8-10-22-11-9-18/h2-3,12H,4-11H2,1H3

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)=218.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -2.36814  SlogP: 1.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750402  Sterimol/B1: 2.98013  Sterimol/B2: 3.35972  Sterimol/B3: 3.89674
  Sterimol/B4: 6.95987  Sterimol/L: 14.8233 
 
 Surface and Volume Properties
  Accessible surface: 527.92  Positive charged surface: 414.325  Negative charged surface: 113.596  Volume: 289
  Hydrophobic surface: 422.125  Hydrophilic surface: 105.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00291213
ASINEX-ZINC03877907