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


PUBCHEM-ZINC06025295

 MMsINC code: MMs03500304
Type: Neutral
Formula: C22H28N4
SMILES:   [nH]1ncc(CN(Cc2ccccc2)CCN(C)C)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H28N4/c1-18-9-11-20(12-10-18)22-21(15-23-24-22)17-26(14-13-25(2)3)16-19-7-5-4-6-8-19/h4-12,15H,13-14,16-17H2,1-3H3,(H,23,24)

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)=105.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -4.22726  SlogP: 4.48172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229774  Sterimol/B1: 2.66254  Sterimol/B2: 4.72596  Sterimol/B3: 6.40386
  Sterimol/B4: 6.54552  Sterimol/L: 15.1114 
 
 Surface and Volume Properties
  Accessible surface: 593.313  Positive charged surface: 439.761  Negative charged surface: 153.551  Volume: 370.75
  Hydrophobic surface: 520.084  Hydrophilic surface: 73.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03500305
PUBCHEM-ZINC06025295