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


ENAMINE-ZINC05017714

 MMsINC code: MMs01575326
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCC(C)C
InChI:   InChI=1/C25H26N2O4/c1-17(2)15-26-24(29)16-31-25(30)21-12-5-6-13-22(21)27-23(28)14-19-10-7-9-18-8-3-4-11-20(18)19/h3-13,17H,14-16H2,1-2H3,(H,26,29)(H,27,28)

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)=111.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.57927  SlogP: 3.94997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511106  Sterimol/B1: 3.50334  Sterimol/B2: 4.14786  Sterimol/B3: 4.77527
  Sterimol/B4: 8.18726  Sterimol/L: 21.2743 
 
 Surface and Volume Properties
  Accessible surface: 752.826  Positive charged surface: 468.681  Negative charged surface: 276.768  Volume: 411.875
  Hydrophobic surface: 612.418  Hydrophilic surface: 140.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.