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


IBS-ZINC05206787

 MMsINC code: MMs01930163
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)c1ncccc1)CC
InChI:   InChI=1/C22H28N6O/c1-3-22(29)24-17-7-8-19-18(16-17)25-21(26(19)2)9-11-27-12-14-28(15-13-27)20-6-4-5-10-23-20/h4-8,10,16H,3,9,11-15H2,1-2H3,(H,24,29)

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)=129.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -2.79826  SlogP: 3.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027659  Sterimol/B1: 2.03362  Sterimol/B2: 3.0316  Sterimol/B3: 3.78569
  Sterimol/B4: 8.92555  Sterimol/L: 22.2829 
 
 Surface and Volume Properties
  Accessible surface: 714.587  Positive charged surface: 543.795  Negative charged surface: 170.792  Volume: 392.75
  Hydrophobic surface: 603.547  Hydrophilic surface: 111.04
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01930164
IBS-ZINC05206787