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


CHEMBLOCK-ZINC04182691

 MMsINC code: MMs00545651
Type: Neutral
Formula: C17H26N4O4
SMILES:   O1CCN(CC1)c1cc(NCCCN2CCOCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H26N4O4/c22-21(23)17-3-2-15(20-8-12-25-13-9-20)14-16(17)18-4-1-5-19-6-10-24-11-7-19/h2-3,14,18H,1,4-13H2

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)=172.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.419 g/mol  logS: -2.5816  SlogP: 1.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036679  Sterimol/B1: 3.05866  Sterimol/B2: 3.6739  Sterimol/B3: 5.18056
  Sterimol/B4: 6.74875  Sterimol/L: 17.7823 
 
 Surface and Volume Properties
  Accessible surface: 612.818  Positive charged surface: 469.809  Negative charged surface: 143.008  Volume: 332.125
  Hydrophobic surface: 487.289  Hydrophilic surface: 125.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00545652
CHEMBLOCK-ZINC04182691