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


ENAMINE-ZINC05257111

 MMsINC code: MMs01602545
Type: Neutral
Formula: C21H17N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\c1ccc(N=Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H17N3O2/c1-16-2-10-19(11-3-16)22-23-20-12-6-17(7-13-20)4-5-18-8-14-21(15-9-18)24(25)26/h2-15H,1H3/b5-4+,23-22+

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)=110.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -7.41601  SlogP: 6.48902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00105067  Sterimol/B1: 2.10403  Sterimol/B2: 2.51227  Sterimol/B3: 3.67203
  Sterimol/B4: 4.75429  Sterimol/L: 22.6727 
 
 Surface and Volume Properties
  Accessible surface: 644.716  Positive charged surface: 293.17  Negative charged surface: 351.546  Volume: 334.375
  Hydrophobic surface: 562.537  Hydrophilic surface: 82.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.