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


CHEMBLOCK-ZINC02462997

 MMsINC code: MMs00531800
Type: Tautomer
Formula: C22H24N2O4
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4/c1-23(2)17-11-9-15(10-12-17)19-18(20(26)16-7-4-3-5-8-16)21(27)22(28)24(19)13-6-14-25/h3-5,7-12,19,25-26H,6,13-14H2,1-2H3/b20-18-/t19-/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)=111.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.78924  SlogP: 2.6522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293615  Sterimol/B1: 3.33703  Sterimol/B2: 3.6054  Sterimol/B3: 6.25284
  Sterimol/B4: 8.25011  Sterimol/L: 13.9195 
 
 Surface and Volume Properties
  Accessible surface: 628.907  Positive charged surface: 442.989  Negative charged surface: 185.918  Volume: 369.875
  Hydrophobic surface: 460.966  Hydrophilic surface: 167.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00531797
CHEMBLOCK-ZINC02462997