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


ENAMINE-ZINC02566284

 MMsINC code: MMs01251922
Type: Tautomer
Formula: C28H24N2O
SMILES:   O=C(NC(C(\N=C/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H24N2O/c31-28(25-19-11-4-12-20-25)30-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)29-21-22-13-5-1-6-14-22/h1-21,26-27H,(H,30,31)/b29-21-/t26-,27-/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)=195.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.513 g/mol  logS: -6.96203  SlogP: 6.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364928  Sterimol/B1: 2.50508  Sterimol/B2: 4.0465  Sterimol/B3: 6.75088
  Sterimol/B4: 10.5177  Sterimol/L: 15.0702 
 
 Surface and Volume Properties
  Accessible surface: 673.818  Positive charged surface: 380.599  Negative charged surface: 293.219  Volume: 412.75
  Hydrophobic surface: 627.427  Hydrophilic surface: 46.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01251921
ENAMINE-ZINC02566284