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


AURORAFEINCHEMIE-ZINC03345187

 MMsINC code: MMs00456041
Type: Neutral
Formula: C23H22N2O3
SMILES:   O=C(C)c1cc(NC(=O)C(NC(=O)Cc2c3c(ccc2)cccc3)C)ccc1
InChI:   InChI=1/C23H22N2O3/c1-15(23(28)25-20-11-6-9-18(13-20)16(2)26)24-22(27)14-19-10-5-8-17-7-3-4-12-21(17)19/h3-13,15H,14H2,1-2H3,(H,24,27)(H,25,28)/t15-/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)=112.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.10627  SlogP: 3.72827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762062  Sterimol/B1: 2.10613  Sterimol/B2: 3.02875  Sterimol/B3: 6.19312
  Sterimol/B4: 7.67295  Sterimol/L: 19.2753 
 
 Surface and Volume Properties
  Accessible surface: 680.915  Positive charged surface: 383.536  Negative charged surface: 287.374  Volume: 367.75
  Hydrophobic surface: 554.568  Hydrophilic surface: 126.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.