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


ENAMINE-ZINC03410605

 MMsINC code: MMs01425480
Type: Neutral
Formula: C20H18ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)-c1cc2CCCc2cc1)-c1ccccc1
InChI:   InChI=1/C20H18ClN3O/c21-13-20(25)22-19-12-18(23-24(19)17-7-2-1-3-8-17)16-10-9-14-5-4-6-15(14)11-16/h1-3,7-12H,4-6,13H2,(H,22,25)

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)=117.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.837 g/mol  logS: -6.57362  SlogP: 4.20524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194463  Sterimol/B1: 2.75233  Sterimol/B2: 2.80266  Sterimol/B3: 2.81545
  Sterimol/B4: 10.7489  Sterimol/L: 16.0822 
 
 Surface and Volume Properties
  Accessible surface: 619.023  Positive charged surface: 329.712  Negative charged surface: 289.31  Volume: 334
  Hydrophobic surface: 500.767  Hydrophilic surface: 118.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.