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


CHEMBLOCK-ZINC04619365

 MMsINC code: MMs00562725
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cccnc1)CC
InChI:   InChI=1/C20H23N3O3/c1-2-26-13-7-12-22-20(25)18(14-16-8-6-11-21-15-16)23-19(24)17-9-4-3-5-10-17/h3-6,8-11,14-15H,2,7,12-13H2,1H3,(H,22,25)(H,23,24)/b18-14+

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)=98.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.45633  SlogP: 2.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494395  Sterimol/B1: 2.63646  Sterimol/B2: 3.02151  Sterimol/B3: 4.65665
  Sterimol/B4: 9.46417  Sterimol/L: 18.7892 
 
 Surface and Volume Properties
  Accessible surface: 666.889  Positive charged surface: 459.861  Negative charged surface: 207.028  Volume: 350.25
  Hydrophobic surface: 559.848  Hydrophilic surface: 107.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.