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


PUBCHEM-ZINC02798429

 MMsINC code: MMs02929677
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\c1cnn(C)c1C(=O)NCCC
InChI:   InChI=1/C22H24N4O2/c1-3-13-23-22(27)21-20(15-25-26(21)2)24-14-17-9-11-19(12-10-17)28-16-18-7-5-4-6-8-18/h4-12,14-15H,3,13,16H2,1-2H3,(H,23,27)/b24-14+

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)=78.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.28598  SlogP: 4.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307447  Sterimol/B1: 2.13689  Sterimol/B2: 3.1454  Sterimol/B3: 3.99233
  Sterimol/B4: 10.4694  Sterimol/L: 20.2006 
 
 Surface and Volume Properties
  Accessible surface: 726.152  Positive charged surface: 481.202  Negative charged surface: 244.95  Volume: 379.875
  Hydrophobic surface: 610.727  Hydrophilic surface: 115.425
 
 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: no related molecules available.