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


CHEMDIV-ZINC04902037

 MMsINC code: MMs00962342
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(Nc1ccccc1N1CCN(CC1)C)Cc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H26N4O/c1-24-11-13-26(14-12-24)21-10-6-4-8-19(21)23-22(27)15-17-16-25(2)20-9-5-3-7-18(17)20/h3-10,16H,11-15H2,1-2H3,(H,23,27)

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)=160.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -3.57439  SlogP: 3.47047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109999  Sterimol/B1: 2.58301  Sterimol/B2: 5.57865  Sterimol/B3: 5.59342
  Sterimol/B4: 5.79762  Sterimol/L: 17.096 
 
 Surface and Volume Properties
  Accessible surface: 654.734  Positive charged surface: 487.266  Negative charged surface: 164.126  Volume: 370.875
  Hydrophobic surface: 604.634  Hydrophilic surface: 50.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00962343
CHEMDIV-ZINC04902037