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


CHEMDIV-ZINC06867964

 MMsINC code: MMs01049281
Type: Neutral
Formula: C22H26N6O3
SMILES:   O(C(=O)c1ccccc1NC(=O)CCc1n2N=C(N3CCCCC3)C=Cc2nn1)CC
InChI:   InChI=1/C22H26N6O3/c1-2-31-22(30)16-8-4-5-9-17(16)23-21(29)13-12-19-25-24-18-10-11-20(26-28(18)19)27-14-6-3-7-15-27/h4-5,8-11H,2-3,6-7,12-15H2,1H3,(H,23,29)

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)=83.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -3.81899  SlogP: 2.70037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808833  Sterimol/B1: 2.31262  Sterimol/B2: 2.6731  Sterimol/B3: 5.34607
  Sterimol/B4: 10.42  Sterimol/L: 16.7642 
 
 Surface and Volume Properties
  Accessible surface: 735.543  Positive charged surface: 502.789  Negative charged surface: 232.754  Volume: 400.125
  Hydrophobic surface: 580.269  Hydrophilic surface: 155.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.