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


CHEMBRIDGE-ZINC02081355

MMsINC code: MMs00701775

Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H20N4O/c27-22(24-11-6-13-26-14-12-23-16-26)19-15-21(17-7-2-1-3-8-17)25-20-10-5-4-9-18(19)20/h1-5,7-10,12,14-16H,6,11,13H2,(H,24,27)

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)=83.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -5.00907  SlogP: 4.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219047  Sterimol/B1: 2.55693  Sterimol/B2: 3.47295  Sterimol/B3: 3.72278
  Sterimol/B4: 11.6562  Sterimol/L: 16.8331 
 
 Surface and Volume Properties
  Accessible surface: 654.126  Positive charged surface: 405.522  Negative charged surface: 237.532  Volume: 354.875
  Hydrophobic surface: 562.146  Hydrophilic surface: 91.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.