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


IBS-ZINC02204752

 MMsINC code: MMs01802004
Type: Neutral
Formula: C23H26N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCc4occc4)c3oc1nc2CC(C)C
InChI:   InChI=1/C23H26N4O3/c1-13(2)8-17-16-11-29-23(3,4)9-15(16)18-19-20(30-22(18)27-17)21(26-12-25-19)24-10-14-6-5-7-28-14/h5-7,12-13H,8-11H2,1-4H3,(H,24,25,26)

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)=90.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -7.18219  SlogP: 5.55864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459245  Sterimol/B1: 2.61339  Sterimol/B2: 2.76137  Sterimol/B3: 4.119
  Sterimol/B4: 9.63595  Sterimol/L: 17.1063 
 
 Surface and Volume Properties
  Accessible surface: 685.096  Positive charged surface: 465.728  Negative charged surface: 214.197  Volume: 388.5
  Hydrophobic surface: 465.598  Hydrophilic surface: 219.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.