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


NCID-ZINC01642823

 MMsINC code: MMs02284514
Type: Neutral
Formula: C22H18N2O4
SMILES:   O1C(CC(=C)C1=O)(CN1C=CC(=O)NC1=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H18N2O4/c1-15-13-22(28-20(15)26,14-24-12-11-19(25)23-21(24)27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-12H,1,13-14H2,(H,23,25,27)/t22-/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)=79.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -5.44609  SlogP: 3.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908576  Sterimol/B1: 2.40278  Sterimol/B2: 2.99447  Sterimol/B3: 5.63393
  Sterimol/B4: 6.9775  Sterimol/L: 18.7924 
 
 Surface and Volume Properties
  Accessible surface: 599.267  Positive charged surface: 293.238  Negative charged surface: 295.196  Volume: 345.875
  Hydrophobic surface: 414.581  Hydrophilic surface: 184.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.