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


PEAKDALE-ZINC01498493

 MMsINC code: MMs02610799
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ccncc1)-c1ccncc1
InChI:   InChI=1/C24H20N6/c1-2-4-21-20(3-1)19(16-28-21)9-14-27-23-15-22(17-5-10-25-11-6-17)29-24(30-23)18-7-12-26-13-8-18/h1-8,10-13,15-16,28H,9,14H2,(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)=66.9694 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: 0.0660253  Sterimol/B1: 2.5629  Sterimol/B2: 5.90583  Sterimol/B3: 6.83576
  Sterimol/B4: 7.50261  Sterimol/L: 18.5913 
 
 Surface and Volume Properties
  Accessible surface: 693.722  Positive charged surface: 458.741  Negative charged surface: 220  Volume: 386.375
  Hydrophobic surface: 552.144  Hydrophilic surface: 141.578
 
 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.