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


IBS-ZINC02245341

 MMsINC code: MMs01814081
Type: Neutral
Formula: C23H22N6O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C\c2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H22N6O/c24-21-19(23(30)26-16-10-4-5-11-16)20-22(28-18-13-7-6-12-17(18)27-20)29(21)25-14-15-8-2-1-3-9-15/h1-3,6-9,12-14,16H,4-5,10-11,24H2,(H,26,30)/b25-14+

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)=130.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -5.68774  SlogP: 3.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070921  Sterimol/B1: 3.17719  Sterimol/B2: 3.54965  Sterimol/B3: 4.59378
  Sterimol/B4: 10.2933  Sterimol/L: 18.1549 
 
 Surface and Volume Properties
  Accessible surface: 718.051  Positive charged surface: 444.085  Negative charged surface: 273.966  Volume: 384.625
  Hydrophobic surface: 578.455  Hydrophilic surface: 139.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.