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


ENAMINE-ZINC03590525

 MMsINC code: MMs01518692
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C)c1ccccc1CNC(=O)COC(=O)c1c2CCCCCc2nc2c1cccc2
InChI:   InChI=1/C25H26N2O4/c1-30-22-14-8-5-9-17(22)15-26-23(28)16-31-25(29)24-18-10-3-2-4-12-20(18)27-21-13-7-6-11-19(21)24/h5-9,11,13-14H,2-4,10,12,15-16H2,1H3,(H,26,28)

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)=119.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.95003  SlogP: 4.25184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029732  Sterimol/B1: 2.95956  Sterimol/B2: 3.45364  Sterimol/B3: 3.81952
  Sterimol/B4: 9.70406  Sterimol/L: 18.7868 
 
 Surface and Volume Properties
  Accessible surface: 735.418  Positive charged surface: 478.97  Negative charged surface: 251.04  Volume: 405
  Hydrophobic surface: 632.459  Hydrophilic surface: 102.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.