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


AURORAFEINCHEMIE-ZINC04083997

 MMsINC code: MMs00467632
Type: Neutral
Formula: C22H20N4O4
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CC(=O)N
InChI:   InChI=1/C22H20N4O4/c23-16(27)10-15-17-18(20(29)26(19(17)28)11-12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h1-9,15,17-18,25H,10-11H2,(H2,23,27)(H,24,30)/t15-,17+,18-,22-/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)=81.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.66922  SlogP: 1.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196256  Sterimol/B1: 2.44478  Sterimol/B2: 3.50843  Sterimol/B3: 5.9755
  Sterimol/B4: 7.41807  Sterimol/L: 15.015 
 
 Surface and Volume Properties
  Accessible surface: 593.257  Positive charged surface: 368.727  Negative charged surface: 224.531  Volume: 361.75
  Hydrophobic surface: 378.266  Hydrophilic surface: 214.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.