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


PUBCHEM-ZINC00493313

 MMsINC code: MMs02692840
Type: Neutral
Formula: C21H19N3O2
SMILES:   O=C(N\N=C\c1c2c(ccc1)cccc2)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C21H19N3O2/c1-2-20(25)23-18-12-10-16(11-13-18)21(26)24-22-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-14H,2H2,1H3,(H,23,25)(H,24,26)/b22-14+

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)=124.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.82725  SlogP: 3.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00526169  Sterimol/B1: 2.55121  Sterimol/B2: 3.17123  Sterimol/B3: 3.52841
  Sterimol/B4: 6.17349  Sterimol/L: 20.5919 
 
 Surface and Volume Properties
  Accessible surface: 638.708  Positive charged surface: 373.797  Negative charged surface: 253.551  Volume: 339.875
  Hydrophobic surface: 505.685  Hydrophilic surface: 133.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.