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


CHEMBLOCK-ZINC04357476

 MMsINC code: MMs00548901
Type: Neutral
Formula: C21H23N7O
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc(nc(n1)Nc1ccccc1)N1CCCC1
InChI:   InChI=1/C21H23N7O/c1-29-18-11-9-16(10-12-18)15-22-27-20-24-19(23-17-7-3-2-4-8-17)25-21(26-20)28-13-5-6-14-28/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,23,24,25,26,27)/b22-15+

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)=85.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.463 g/mol  logS: -6.02794  SlogP: 3.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209416  Sterimol/B1: 3.05481  Sterimol/B2: 3.16386  Sterimol/B3: 5.23632
  Sterimol/B4: 7.87847  Sterimol/L: 19.8316 
 
 Surface and Volume Properties
  Accessible surface: 697.924  Positive charged surface: 496.027  Negative charged surface: 201.897  Volume: 377.75
  Hydrophobic surface: 559.627  Hydrophilic surface: 138.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.