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


CHEMDIV-ZINC00427563

 MMsINC code: MMs00852348
Type: Neutral
Formula: C20H16ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1ccc(O)cc1
InChI:   InChI=1/C20H16ClN3O/c1-13-2-7-16(8-3-13)22-20-19(14-4-9-17(25)10-5-14)23-18-11-6-15(21)12-24(18)20/h2-12,22,25H,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)=97.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -5.88528  SlogP: 5.48062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104876  Sterimol/B1: 2.36539  Sterimol/B2: 2.62233  Sterimol/B3: 4.90888
  Sterimol/B4: 10.2377  Sterimol/L: 14.0934 
 
 Surface and Volume Properties
  Accessible surface: 599.087  Positive charged surface: 306.322  Negative charged surface: 292.765  Volume: 324.25
  Hydrophobic surface: 518.683  Hydrophilic surface: 80.404
 
 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.