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


PEAKDALE-ZINC01498120

 MMsINC code: MMs02610682
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1cccnc1)-c1ccncc1
InChI:   InChI=1/C24H20N6/c1-2-6-21-20(5-1)18(16-28-21)9-13-27-23-14-22(19-4-3-10-26-15-19)29-24(30-23)17-7-11-25-12-8-17/h1-8,10-12,14-16,28H,9,13H2,(H,27,29,30)

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)=73.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -5.07929  SlogP: 4.73647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656312  Sterimol/B1: 2.56291  Sterimol/B2: 6.11785  Sterimol/B3: 6.83118
  Sterimol/B4: 8.03669  Sterimol/L: 18.5567 
 
 Surface and Volume Properties
  Accessible surface: 690.605  Positive charged surface: 451.571  Negative charged surface: 224.054  Volume: 386.5
  Hydrophobic surface: 549.957  Hydrophilic surface: 140.648
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.