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


ENAMINE-ZINC03075903

 MMsINC code: MMs01289775
Type: Neutral
Formula: C22H19N3O3
SMILES:   O(N=C1C=CC(=NNC(=O)c2ccccc2C)C=C1)C(=O)c1ccccc1C
InChI:   InChI=1/C22H19N3O3/c1-15-7-3-5-9-19(15)21(26)24-23-17-11-13-18(14-12-17)25-28-22(27)20-10-6-4-8-16(20)2/h3-14H,1-2H3,(H,24,26)/b23-17-,25-18-

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)=168.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.79995  SlogP: 3.72824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281385  Sterimol/B1: 2.09047  Sterimol/B2: 2.48544  Sterimol/B3: 4.71326
  Sterimol/B4: 6.20604  Sterimol/L: 20.3263 
 
 Surface and Volume Properties
  Accessible surface: 666.761  Positive charged surface: 349.515  Negative charged surface: 317.246  Volume: 358.375
  Hydrophobic surface: 560.748  Hydrophilic surface: 106.013
 
 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: no related molecules available.