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


AURORAFEINCHEMIE-ZINC04046760

 MMsINC code: MMs00464676
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccccc2CC)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-2-13-7-3-6-10-16(13)22-19(25)17-11-12-18(24)23(17)20-14-8-4-5-9-15(14)21(26)27-20/h3-10,17,20H,2,11-12H2,1H3,(H,22,25)/t17-,20-/m0/s1

Download   format file 
Drug Similarity  |  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)=83.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.74097  SlogP: 3.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20338  Sterimol/B1: 2.87098  Sterimol/B2: 4.07877  Sterimol/B3: 5.31563
  Sterimol/B4: 6.65755  Sterimol/L: 15.2286 
 
 Surface and Volume Properties
  Accessible surface: 612.841  Positive charged surface: 354.543  Negative charged surface: 258.297  Volume: 342.375
  Hydrophobic surface: 489.641  Hydrophilic surface: 123.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.