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


CHEMBRIDGE-ZINC04955412

 MMsINC code: MMs00814989
Type: Tautomer
Formula: C22H24N4
SMILES:   n1c2c(cccc2)c(\N=C/2\N(CCC\2)Cc2ccccc2)cc1N(C)C
InChI:   InChI=1/C22H24N4/c1-25(2)22-15-20(18-11-6-7-12-19(18)23-22)24-21-13-8-14-26(21)16-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14,16H2,1-2H3/b24-21+

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)=78.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -4.40339  SlogP: 4.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195332  Sterimol/B1: 2.49593  Sterimol/B2: 4.84065  Sterimol/B3: 4.96537
  Sterimol/B4: 9.52288  Sterimol/L: 15.3228 
 
 Surface and Volume Properties
  Accessible surface: 626.473  Positive charged surface: 456.393  Negative charged surface: 166.519  Volume: 358.875
  Hydrophobic surface: 589.389  Hydrophilic surface: 37.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00814988
CHEMBRIDGE-ZINC04955412