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


IBS-ZINC02360315

 MMsINC code: MMs01843017
Type: Neutral
Formula: C21H26N4O
SMILES:   o1c2c(ncnc2N2CCCC2)c2c3c(CCCC3)c(nc12)CC(C)C
InChI:   InChI=1/C21H26N4O/c1-13(2)11-16-14-7-3-4-8-15(14)17-18-19(26-21(17)24-16)20(23-12-22-18)25-9-5-6-10-25/h12-13H,3-11H2,1-2H3

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)=117.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -6.95435  SlogP: 4.44841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518653  Sterimol/B1: 2.34931  Sterimol/B2: 2.41674  Sterimol/B3: 4.68414
  Sterimol/B4: 8.89388  Sterimol/L: 16.5488 
 
 Surface and Volume Properties
  Accessible surface: 614.678  Positive charged surface: 481.691  Negative charged surface: 127.049  Volume: 350.75
  Hydrophobic surface: 473.358  Hydrophilic surface: 141.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.