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


IBS-ZINC02213969

 MMsINC code: MMs01804929
Type: Neutral
Formula: C21H26N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCC(CC4)C)c3oc1nc2C
InChI:   InChI=1/C21H26N4O2/c1-12-5-7-25(8-6-12)19-18-17(22-11-23-19)16-14-9-21(3,4)26-10-15(14)13(2)24-20(16)27-18/h11-12H,5-10H2,1-4H3

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)=125.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.83083  SlogP: 4.43339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324834  Sterimol/B1: 2.26516  Sterimol/B2: 3.26685  Sterimol/B3: 3.2981
  Sterimol/B4: 9.35014  Sterimol/L: 17.9219 
 
 Surface and Volume Properties
  Accessible surface: 617.471  Positive charged surface: 479.618  Negative charged surface: 132.84  Volume: 356.25
  Hydrophobic surface: 441.178  Hydrophilic surface: 176.293
 
 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.