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


VITASM-ZINC04733732

 MMsINC code: MMs03961657
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccccc1C
InChI:   InChI=1/C21H19N3O/c1-14-11-12-24-19(13-14)23-20(16-7-9-17(25)10-8-16)21(24)22-18-6-4-3-5-15(18)2/h3-13,22,25H,1-2H3

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)=110.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.0714  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1067  Sterimol/B1: 4.03864  Sterimol/B2: 4.04232  Sterimol/B3: 4.85999
  Sterimol/B4: 7.89236  Sterimol/L: 15.1802 
 
 Surface and Volume Properties
  Accessible surface: 578.887  Positive charged surface: 338.969  Negative charged surface: 239.918  Volume: 329.25
  Hydrophobic surface: 508.198  Hydrophilic surface: 70.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.