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


ASINEX-ZINC00813578

 MMsINC code: MMs00177030
Type: Tautomer
Formula: C24H24N2O4
SMILES:   O(CC)c1ccc(cc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O
)\C
InChI:   InChI=1/C24H24N2O4/c1-3-30-18-10-8-16(9-11-18)22-21(15(2)27)23(28)24(29)26(22)13-12-17-14-25-20-7-5-4-6-19(17)20/h4-11,14,22,25,27H,3,12-13H2,1-2H3/b21-15-/t22-/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)=99.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.59892  SlogP: 4.18917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176462  Sterimol/B1: 2.17315  Sterimol/B2: 3.58257  Sterimol/B3: 5.22562
  Sterimol/B4: 11.3032  Sterimol/L: 15.0452 
 
 Surface and Volume Properties
  Accessible surface: 679.796  Positive charged surface: 404.114  Negative charged surface: 271.351  Volume: 390.875
  Hydrophobic surface: 480.33  Hydrophilic surface: 199.466
 
 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:


MMs00177027
ASINEX-ZINC00813578