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


ASINEX-ZINC04870143

 MMsINC code: MMs00390334
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-15-14-17(29-4)10-11-18(15)21(26)19-20(16-8-6-5-7-9-16)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,26H,12-13H2,1-4H3/b21-19-/t20-/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)=108.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28479  SlogP: 3.08242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211019  Sterimol/B1: 2.78004  Sterimol/B2: 4.34419  Sterimol/B3: 6.11807
  Sterimol/B4: 8.27097  Sterimol/L: 14.7537 
 
 Surface and Volume Properties
  Accessible surface: 640.852  Positive charged surface: 460.931  Negative charged surface: 179.921  Volume: 385.375
  Hydrophobic surface: 523.092  Hydrophilic surface: 117.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00390333
ASINEX-ZINC04870143