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


AURORAFEINCHEMIE-ZINC05302977

 MMsINC code: MMs00473573
Type: Ionized
Formula: C21H21N2O4-
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NC(C(CC)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-3-13(2)18(21(26)27)22-19(24)16-11-7-8-14-12-23(20(25)17(14)16)15-9-5-4-6-10-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)(H,26,27)/p-1/t13-,18+/m1/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)=83.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.409 g/mol  logS: -5.01967  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749548  Sterimol/B1: 2.50226  Sterimol/B2: 3.98313  Sterimol/B3: 7.15783
  Sterimol/B4: 7.25379  Sterimol/L: 17.0078 
 
 Surface and Volume Properties
  Accessible surface: 615.396  Positive charged surface: 346.132  Negative charged surface: 269.264  Volume: 351
  Hydrophobic surface: 444.842  Hydrophilic surface: 170.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00473572
AURORAFEINCHEMIE-ZINC05302977