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


CHEMBRIDGE-ZINC04828855

 MMsINC code: MMs00794571
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)CC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-3-16(22)19-15-10-8-14(9-11-15)18-21-20-17(23-18)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H,19,22)

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)=76.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.92271  SlogP: 4.06052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757378  Sterimol/B1: 2.28002  Sterimol/B2: 2.55314  Sterimol/B3: 3.16159
  Sterimol/B4: 6.79846  Sterimol/L: 20.0354 
 
 Surface and Volume Properties
  Accessible surface: 590.855  Positive charged surface: 348.28  Negative charged surface: 242.575  Volume: 299.625
  Hydrophobic surface: 458.989  Hydrophilic surface: 131.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.