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


CHEMBRIDGE-ZINC04699890

 MMsINC code: MMs00777750
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)CC(C)C)CC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H26N2O4/c1-17(2)15-22(27-24(29)19-10-4-3-5-11-19)25(30)31-16-23(28)26-21-14-8-12-18-9-6-7-13-20(18)21/h3-14,17,22H,15-16H2,1-2H3,(H,26,28)(H,27,29)/t22-/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)=129.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -7.37291  SlogP: 4.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367024  Sterimol/B1: 2.14587  Sterimol/B2: 2.35166  Sterimol/B3: 5.58927
  Sterimol/B4: 8.44747  Sterimol/L: 21.6448 
 
 Surface and Volume Properties
  Accessible surface: 727.405  Positive charged surface: 421.53  Negative charged surface: 295.518  Volume: 409.625
  Hydrophobic surface: 602.921  Hydrophilic surface: 124.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.