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


ASINEX-ZINC04957659

 MMsINC code: MMs00413485
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CCCOC)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H28N2O4/c1-16-6-8-18(9-7-16)22(27)20-21(17-10-12-19(13-11-17)25(2)3)26(14-5-15-30-4)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/b22-20+/t21-/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)=124.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.60834  SlogP: 3.61472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114661  Sterimol/B1: 3.48804  Sterimol/B2: 4.58724  Sterimol/B3: 4.85613
  Sterimol/B4: 9.30634  Sterimol/L: 18.3104 
 
 Surface and Volume Properties
  Accessible surface: 719.391  Positive charged surface: 518.077  Negative charged surface: 201.313  Volume: 407.625
  Hydrophobic surface: 622.79  Hydrophilic surface: 96.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00413481
ASINEX-ZINC04957659