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


CHEMBRIDGE-ZINC04755695

 MMsINC code: MMs00785163
Type: Neutral
Formula: C21H19N3O3
SMILES:   O1C=C(C(=O)c2c1c(CN(C)C)c(O)cc2)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O3/c1-23(2)12-17-19(25)9-8-16-20(26)18(13-27-21(16)17)14-10-22-24(11-14)15-6-4-3-5-7-15/h3-11,13,25H,12H2,1-2H3

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)=103.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.92269  SlogP: 3.5221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320743  Sterimol/B1: 2.23924  Sterimol/B2: 3.92041  Sterimol/B3: 4.36185
  Sterimol/B4: 6.60691  Sterimol/L: 17.9447 
 
 Surface and Volume Properties
  Accessible surface: 623.415  Positive charged surface: 405.085  Negative charged surface: 218.33  Volume: 341.875
  Hydrophobic surface: 521.948  Hydrophilic surface: 101.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00785164
CHEMBRIDGE-ZINC04755695