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


ASINEX-ZINC00087035

 MMsINC code: MMs00072494
Type: Neutral
Formula: C16H25ClN4
SMILES:   Clc1nc(nc(N2CCCCCC2)c1)N1CCCCCC1
InChI:   InChI=1/C16H25ClN4/c17-14-13-15(20-9-5-1-2-6-10-20)19-16(18-14)21-11-7-3-4-8-12-21/h13H,1-12H2

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)=105.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.857 g/mol  logS: -4.01295  SlogP: 3.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571942  Sterimol/B1: 3.10717  Sterimol/B2: 3.48753  Sterimol/B3: 4.42827
  Sterimol/B4: 6.8514  Sterimol/L: 15.3422 
 
 Surface and Volume Properties
  Accessible surface: 541.877  Positive charged surface: 391.001  Negative charged surface: 150.876  Volume: 303.125
  Hydrophobic surface: 495.366  Hydrophilic surface: 46.511
 
 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: no related molecules available.