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


ASINEX-ZINC04321207

 MMsINC code: MMs00325696
Type: Neutral
Formula: C21H23N7
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C/c1ccc(N(CC)CC)cc1)cccc2C
InChI:   InChI=1/C21H23N7/c1-4-28(5-2)16-11-9-15(10-12-16)13-22-26-21-24-20-19(25-27-21)17-8-6-7-14(3)18(17)23-20/h6-13H,4-5H2,1-3H3,(H2,23,24,26,27)/b22-13-

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)=141.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.464 g/mol  logS: -6.11651  SlogP: 4.10672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207063  Sterimol/B1: 2.3123  Sterimol/B2: 3.72196  Sterimol/B3: 5.25189
  Sterimol/B4: 6.15261  Sterimol/L: 20.179 
 
 Surface and Volume Properties
  Accessible surface: 669.413  Positive charged surface: 422.926  Negative charged surface: 240.897  Volume: 370
  Hydrophobic surface: 475.705  Hydrophilic surface: 193.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.