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


ENAMINE-ZINC03342595

 MMsINC code: MMs01384064
Type: Neutral
Formula: C23H17N3O3
SMILES:   O1c2cc(ccc2OC1)\C=N\N=C\1/c2c(N(Cc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C23H17N3O3/c27-23-22(25-24-13-17-10-11-20-21(12-17)29-15-28-20)18-8-4-5-9-19(18)26(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2/b24-13+,25-22-

Download   format file 
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)=116.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.407 g/mol  logS: -5.75964  SlogP: 4.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421286  Sterimol/B1: 2.25228  Sterimol/B2: 2.47324  Sterimol/B3: 5.23318
  Sterimol/B4: 9.97081  Sterimol/L: 18.2911 
 
 Surface and Volume Properties
  Accessible surface: 646.077  Positive charged surface: 390.764  Negative charged surface: 255.313  Volume: 363
  Hydrophobic surface: 518.589  Hydrophilic surface: 127.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.