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


SPECS-ZINC04115755

 MMsINC code: MMs03937389
Type: Neutral
Formula: C28H22N4
SMILES:   n1c2c3c4c(n(c3ccc2nc2c3c5c(n(c3ccc12)CC)cccc5)CC)cccc4
InChI:   InChI=1/C28H22N4/c1-3-31-21-11-7-5-9-17(21)25-23(31)15-13-19-27(25)29-20-14-16-24-26(28(20)30-19)18-10-6-8-12-22(18)32(24)4-2/h5-16H,3-4H2,1-2H3

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)=115.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.512 g/mol  logS: -7.21516  SlogP: 7.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142681  Sterimol/B1: 2.0588  Sterimol/B2: 3.78802  Sterimol/B3: 3.79989
  Sterimol/B4: 8.14502  Sterimol/L: 17.3494 
 
 Surface and Volume Properties
  Accessible surface: 678.141  Positive charged surface: 391.882  Negative charged surface: 265.336  Volume: 413.25
  Hydrophobic surface: 592.31  Hydrophilic surface: 85.831
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.