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


ASINEX-ZINC00778973

 MMsINC code: MMs00158834
Type: Tautomer
Formula: C20H20N2O4
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C20H20N2O4/c1-12-5-7-14(8-6-12)18(24)16-17(15-4-3-9-21-10-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,17,23-24H,11H2,1-2H3/b18-16-/t13-,17-/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)=96.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.20305  SlogP: 2.28802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197606  Sterimol/B1: 3.11399  Sterimol/B2: 3.31657  Sterimol/B3: 5.98979
  Sterimol/B4: 7.34675  Sterimol/L: 14.7057 
 
 Surface and Volume Properties
  Accessible surface: 551.647  Positive charged surface: 360.267  Negative charged surface: 191.38  Volume: 333.5
  Hydrophobic surface: 393.501  Hydrophilic surface: 158.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00158832
ASINEX-ZINC00778973