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


CHEMDIV-ZINC06751422

 MMsINC code: MMs01014403
Type: Neutral
Formula: C20H20N4O3
SMILES:   OC(=O)C1CCCN(C1)C(=O)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C20H20N4O3/c25-19(23-12-6-7-15(14-23)20(26)27)17-13-21-24(16-8-2-1-3-9-16)18(17)22-10-4-5-11-22/h1-5,8-11,13,15H,6-7,12,14H2,(H,26,27)/t15-/m1/s1

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)=85.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -2.35598  SlogP: 2.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770975  Sterimol/B1: 2.80909  Sterimol/B2: 4.03913  Sterimol/B3: 4.62251
  Sterimol/B4: 6.05718  Sterimol/L: 16.981 
 
 Surface and Volume Properties
  Accessible surface: 593.841  Positive charged surface: 355.068  Negative charged surface: 238.773  Volume: 342.875
  Hydrophobic surface: 438.974  Hydrophilic surface: 154.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01014404
CHEMDIV-ZINC06751422