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


CHEMDIV-ZINC04009228

 MMsINC code: MMs00922738
Type: Neutral
Formula: C13H18N4
SMILES:   [nH]1nc2nc(c3CCCCc3c2c1N)CCC
InChI:   InChI=1/C13H18N4/c1-2-5-10-8-6-3-4-7-9(8)11-12(14)16-17-13(11)15-10/h2-7H2,1H3,(H3,14,15,16,17)

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)=72.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.315 g/mol  logS: -4.27183  SlogP: 2.37131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687391  Sterimol/B1: 2.56059  Sterimol/B2: 3.431  Sterimol/B3: 4.50405
  Sterimol/B4: 5.91408  Sterimol/L: 13.005 
 
 Surface and Volume Properties
  Accessible surface: 441.026  Positive charged surface: 309.21  Negative charged surface: 126.772  Volume: 230.625
  Hydrophobic surface: 283.12  Hydrophilic surface: 157.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.