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


ASINEX-ZINC01773074

 MMsINC code: MMs00256767
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCN(CC1)CCCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-2-7-17(8-3-1)20-23-19-10-5-4-9-18(19)21(24-20)22-11-6-12-25-13-15-26-16-14-25/h1-5,7-10H,6,11-16H2,(H,22,23,24)

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)=79.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.31894  SlogP: 3.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215718  Sterimol/B1: 2.48621  Sterimol/B2: 3.10725  Sterimol/B3: 3.16476
  Sterimol/B4: 11.2857  Sterimol/L: 17.3506 
 
 Surface and Volume Properties
  Accessible surface: 646.746  Positive charged surface: 443.266  Negative charged surface: 192.409  Volume: 352.875
  Hydrophobic surface: 589.283  Hydrophilic surface: 57.463
 
 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


MMs00256768
ASINEX-ZINC01773074