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


NCID-ZINC01614525

 MMsINC code: MMs02264367
Type: Tautomer
Formula: C28H36N8
SMILES:   n1c(NCCCN(C)C)c2nc(c(nc2nc1NCCCN(C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H36N8/c1-35(2)19-11-17-29-26-25-27(34-28(33-26)30-18-12-20-36(3)4)32-24(22-15-9-6-10-16-22)23(31-25)21-13-7-5-8-14-21/h5-10,13-16H,11-12,17-20H2,1-4H3,(H2,29,30,32,33,34)

Download   format file 
Drug Similarity  |  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)=124.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.652 g/mol  logS: -6.3196  SlogP: 4.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355159  Sterimol/B1: 2.17922  Sterimol/B2: 2.5775  Sterimol/B3: 3.8391
  Sterimol/B4: 17.6776  Sterimol/L: 20.6322 
 
 Surface and Volume Properties
  Accessible surface: 891.332  Positive charged surface: 717.624  Negative charged surface: 169.523  Volume: 498.875
  Hydrophobic surface: 768.911  Hydrophilic surface: 122.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02264366
NCID-ZINC01614525