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


NCID-ZINC04353495

 MMsINC code: MMs02383840
Type: Tautomer
Formula: C17H32N8
SMILES:   [nH]1ncc2c1nc(nc2NCCN(CC)CC)NCCN(CC)CC
InChI:   InChI=1/C17H32N8/c1-5-24(6-2)11-9-18-15-14-13-20-23-16(14)22-17(21-15)19-10-12-25(7-3)8-4/h13H,5-12H2,1-4H3,(H3,18,19,20,21,22,23)

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)=45.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.499 g/mol  logS: -2.9455  SlogP: 1.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496124  Sterimol/B1: 2.09226  Sterimol/B2: 2.79621  Sterimol/B3: 4.88978
  Sterimol/B4: 10.5934  Sterimol/L: 18.5137 
 
 Surface and Volume Properties
  Accessible surface: 703.21  Positive charged surface: 566.769  Negative charged surface: 130.746  Volume: 367.25
  Hydrophobic surface: 477.456  Hydrophilic surface: 225.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs02383839
NCID-ZINC04353495