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


ASINEX-ZINC04309511

MMsINC code: MMs00323913

Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(C)c1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-5-26(6-2)15-16-27-22(18-11-13-20(31-4)14-12-18)21(24(29)25(27)30)23(28)19-9-7-17(3)8-10-19/h7-14,22,29H,5-6,15-16H2,1-4H3/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)=101.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.93921  SlogP: 4.01922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234504  Sterimol/B1: 2.47699  Sterimol/B2: 5.35635  Sterimol/B3: 8.34088
  Sterimol/B4: 9.33738  Sterimol/L: 15.4304 
 
 Surface and Volume Properties
  Accessible surface: 744.214  Positive charged surface: 490.343  Negative charged surface: 253.872  Volume: 427
  Hydrophobic surface: 585.011  Hydrophilic surface: 159.203
 
 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:


MMs00323912
ASINEX-ZINC04309511