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


NIH-ZINC06577019

 MMsINC code: MMs02541279
Type: Tautomer
Formula: C25H28N6O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)CC(=O)N1CCN(CC1)c1ncccc1)cc3)CCCCC2
InChI:   InChI=1/C25H28N6O3/c32-23(17-24(33)30-14-12-29(13-15-30)21-6-3-4-10-26-21)27-18-8-9-20-19(16-18)25(34)31-11-5-1-2-7-22(31)28-20/h3-4,6,8-10,16H,1-2,5,7,11-15,17H2,(H,27,32)

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)=142.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.538 g/mol  logS: -3.79583  SlogP: 2.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302611  Sterimol/B1: 2.10865  Sterimol/B2: 4.51708  Sterimol/B3: 5.81308
  Sterimol/B4: 6.45127  Sterimol/L: 22.7381 
 
 Surface and Volume Properties
  Accessible surface: 745.247  Positive charged surface: 548.012  Negative charged surface: 197.235  Volume: 432.125
  Hydrophobic surface: 606.169  Hydrophilic surface: 139.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02541277
NIH-ZINC06577019