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


ENAMINE-ZINC03447603

 MMsINC code: MMs01448378
Type: Neutral
Formula: C24H18ClN3O6
SMILES:   Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N)
=O
InChI:   InChI=1/C24H18ClN3O6/c25-16-7-5-13(6-8-16)21(30)18-3-1-2-4-19(18)24(33)34-12-20(29)28-17-10-14(22(26)31)9-15(11-17)23(27)32/h1-11H,12H2,(H2,26,31)(H2,27,32)(H,28,29)

Download   format file 
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)=123.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.876 g/mol  logS: -7.07438  SlogP: 2.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757901  Sterimol/B1: 2.72243  Sterimol/B2: 3.32204  Sterimol/B3: 6.17569
  Sterimol/B4: 9.57875  Sterimol/L: 18.5404 
 
 Surface and Volume Properties
  Accessible surface: 750.482  Positive charged surface: 381.898  Negative charged surface: 368.585  Volume: 414.25
  Hydrophobic surface: 448.995  Hydrophilic surface: 301.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.