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


CHEMBLOCK-ZINC03616772

 MMsINC code: MMs00537931
Type: Neutral
Formula: C21H22N6O3
SMILES:   o1nc(-c2nc3c(n2CC(=O)Nc2ccccc2OCCCC)cccc3)c(n1)N
InChI:   InChI=1/C21H22N6O3/c1-2-3-12-29-17-11-7-5-9-15(17)23-18(28)13-27-16-10-6-4-8-14(16)24-21(27)19-20(22)26-30-25-19/h4-11H,2-3,12-13H2,1H3,(H2,22,26)(H,23,28)

Download   format file 
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)=116.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.446 g/mol  logS: -6.11537  SlogP: 3.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111961  Sterimol/B1: 2.75008  Sterimol/B2: 4.42335  Sterimol/B3: 6.4628
  Sterimol/B4: 7.17686  Sterimol/L: 18.2156 
 
 Surface and Volume Properties
  Accessible surface: 694.333  Positive charged surface: 455.689  Negative charged surface: 238.644  Volume: 377
  Hydrophobic surface: 484.09  Hydrophilic surface: 210.243
 
 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.