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


CHEMBRIDGE-ZINC04869217

 MMsINC code: MMs00807046
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1cc(NC(=O)Cc2ccccc2)ccc1)-c1ccccc1C
InChI:   InChI=1/C23H19N3O2/c1-16-8-5-6-13-20(16)23-26-25-22(28-23)18-11-7-12-19(15-18)24-21(27)14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3,(H,24,27)

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)=116.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.54295  SlogP: 4.89319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308322  Sterimol/B1: 2.92511  Sterimol/B2: 3.01319  Sterimol/B3: 4.51904
  Sterimol/B4: 9.53266  Sterimol/L: 18.3237 
 
 Surface and Volume Properties
  Accessible surface: 665.067  Positive charged surface: 382.841  Negative charged surface: 282.227  Volume: 359
  Hydrophobic surface: 577.389  Hydrophilic surface: 87.678
 
 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.