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


CHEMSTAR-ZINC04155719

 MMsINC code: MMs01109371
Type: Neutral
Formula: C20H21N3O3
SMILES:   OC(C(=O)N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1)c1ccccc1
InChI:   InChI=1/C20H21N3O3/c1-13(22-23-20(26)18(24)15-5-3-2-4-6-15)14-9-11-17(12-10-14)21-19(25)16-7-8-16/h2-6,9-12,16,18,24H,7-8H2,1H3,(H,21,25)(H,23,26)/b22-13-/t18-/m1/s1

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)=142.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.15272  SlogP: 2.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917183  Sterimol/B1: 2.22509  Sterimol/B2: 3.16811  Sterimol/B3: 4.93858
  Sterimol/B4: 9.42572  Sterimol/L: 16.6783 
 
 Surface and Volume Properties
  Accessible surface: 634.496  Positive charged surface: 363.883  Negative charged surface: 270.612  Volume: 343.25
  Hydrophobic surface: 453.453  Hydrophilic surface: 181.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.