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


IBS-ZINC02360538

 MMsINC code: MMs01843084
Type: Neutral
Formula: C20H24N4O2
SMILES:   O1CCN(CC1)c1ncnc2c1oc1nc(c3CCCc3c12)CC(C)C
InChI:   InChI=1/C20H24N4O2/c1-12(2)10-15-13-4-3-5-14(13)16-17-18(26-20(16)23-15)19(22-11-21-17)24-6-8-25-9-7-24/h11-12H,3-10H2,1-2H3

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)=133.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -6.17823  SlogP: 3.29471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399106  Sterimol/B1: 2.24743  Sterimol/B2: 3.18057  Sterimol/B3: 3.67154
  Sterimol/B4: 8.54217  Sterimol/L: 16.5461 
 
 Surface and Volume Properties
  Accessible surface: 600.841  Positive charged surface: 483.642  Negative charged surface: 110.951  Volume: 340.75
  Hydrophobic surface: 448.72  Hydrophilic surface: 152.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.