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


PUBCHEM-ZINC06420755

 MMsINC code: MMs03722716
Type: Neutral
Formula: C21H22N4
SMILES:   [nH]1ncc(CNCCc2c3c([nH]c2)cccc3)c1-c1ccc(cc1)C
InChI:   InChI=1/C21H22N4/c1-15-6-8-16(9-7-15)21-18(14-24-25-21)12-22-11-10-17-13-23-20-5-3-2-4-19(17)20/h2-9,13-14,22-23H,10-12H2,1H3,(H,24,25)

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)=62.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -4.54979  SlogP: 4.46509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067359  Sterimol/B1: 1.98588  Sterimol/B2: 3.32542  Sterimol/B3: 3.68575
  Sterimol/B4: 10.2929  Sterimol/L: 15.4824 
 
 Surface and Volume Properties
  Accessible surface: 619.77  Positive charged surface: 401.594  Negative charged surface: 213.79  Volume: 340.125
  Hydrophobic surface: 497.395  Hydrophilic surface: 122.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03722717
PUBCHEM-ZINC06420755