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


ENAMINE-ZINC02617145

MMsINC code: MMs01253120

Type: Neutral
Formula: C25H21N3O5
SMILES:   O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C25H21N3O5/c29-21(26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18)16-33-22(30)15-28-25(32)20-14-8-7-13-19(20)24(31)27-28/h1-14,23H,15-16H2,(H,26,29)(H,27,31)

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)=117.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.459 g/mol  logS: -5.94845  SlogP: 2.3317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601329  Sterimol/B1: 2.50329  Sterimol/B2: 4.20376  Sterimol/B3: 4.48053
  Sterimol/B4: 8.8543  Sterimol/L: 20.4984 
 
 Surface and Volume Properties
  Accessible surface: 752.802  Positive charged surface: 414.611  Negative charged surface: 338.192  Volume: 409.375
  Hydrophobic surface: 568.129  Hydrophilic surface: 184.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.