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


CHEMDIV-ZINC02688257

 MMsINC code: MMs00884121
Type: Neutral
Formula: C25H21N3O
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H21N3O/c1-2-29-20-13-14-23-21(15-20)25-22(17-28(23)16-18-9-5-3-6-10-18)24(26-27-25)19-11-7-4-8-12-19/h3-15,17H,2,16H2,1H3

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)=167.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.74324  SlogP: 5.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055456  Sterimol/B1: 2.79991  Sterimol/B2: 3.3767  Sterimol/B3: 4.05317
  Sterimol/B4: 9.36456  Sterimol/L: 18.6894 
 
 Surface and Volume Properties
  Accessible surface: 668.185  Positive charged surface: 381.607  Negative charged surface: 286.578  Volume: 379.25
  Hydrophobic surface: 568.828  Hydrophilic surface: 99.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.