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


CHEMDIV-ZINC06805426

 MMsINC code: MMs01032666
Type: Neutral
Formula: C24H19N7
SMILES:   [nH]1cc(c2c1cccc2)CCNC=1n2nc(nc2-c2c(N=1)cccc2)-c1cccnc1
InChI:   InChI=1/C24H19N7/c1-3-9-20-18(7-1)16(15-27-20)11-13-26-24-28-21-10-4-2-8-19(21)23-29-22(30-31(23)24)17-6-5-12-25-14-17/h1-10,12,14-15,27H,11,13H2,(H,26,28)

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)=105.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.465 g/mol  logS: -6.6115  SlogP: 4.16987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595991  Sterimol/B1: 2.56306  Sterimol/B2: 5.62317  Sterimol/B3: 6.83349
  Sterimol/B4: 8.44712  Sterimol/L: 19.2321 
 
 Surface and Volume Properties
  Accessible surface: 704.103  Positive charged surface: 451.164  Negative charged surface: 248.219  Volume: 386.5
  Hydrophobic surface: 580.119  Hydrophilic surface: 123.984
 
 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: no related molecules available.