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


KEYORGANICS-ZINC01398113

 MMsINC code: MMs02104622
Type: Neutral
Formula: C17H17ClN4O
SMILES:   Clc1ccc(N2CCN(CC2)c2nccc(OC)c2C#N)cc1
InChI:   InChI=1/C17H17ClN4O/c1-23-16-6-7-20-17(15(16)12-19)22-10-8-21(9-11-22)14-4-2-13(18)3-5-14/h2-7H,8-11H2,1H3

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)=180.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.803 g/mol  logS: -3.3716  SlogP: 2.94188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611539  Sterimol/B1: 3.39113  Sterimol/B2: 3.73937  Sterimol/B3: 4.02143
  Sterimol/B4: 4.44622  Sterimol/L: 18.7144 
 
 Surface and Volume Properties
  Accessible surface: 567.792  Positive charged surface: 369.768  Negative charged surface: 198.024  Volume: 307
  Hydrophobic surface: 474.362  Hydrophilic surface: 93.43
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.