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


IBS-ZINC05245070

 MMsINC code: MMs01933702
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1ccc(NC=2n3nc(C)c(c3N=C(C=2)C(C)(C)C)-c2ccccc2)cc1)C
InChI:   InChI=1/C25H27N5O/c1-16-23(18-9-7-6-8-10-18)24-28-21(25(3,4)5)15-22(30(24)29-16)27-20-13-11-19(12-14-20)26-17(2)31/h6-15,27H,1-5H3,(H,26,31)

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)=152.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.41069  SlogP: 5.85962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966937  Sterimol/B1: 2.6253  Sterimol/B2: 2.63958  Sterimol/B3: 5.34089
  Sterimol/B4: 9.65991  Sterimol/L: 17.5276 
 
 Surface and Volume Properties
  Accessible surface: 724.212  Positive charged surface: 463.305  Negative charged surface: 260.907  Volume: 414.875
  Hydrophobic surface: 594.106  Hydrophilic surface: 130.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.