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


PUBCHEM-ZINC05974855

 MMsINC code: MMs03470571
Type: Neutral
Formula: C18H15ClN2O
SMILES:   Clc1ccc(cc1)C1(OCc2c1cccc2)Cn1ccnc1
InChI:   InChI=1/C18H15ClN2O/c19-16-7-5-15(6-8-16)18(12-21-10-9-20-13-21)17-4-2-1-3-14(17)11-22-18/h1-10,13H,11-12H2/t18-/m1/s1

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)=81.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.784 g/mol  logS: -4.41824  SlogP: 4.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228945  Sterimol/B1: 3.34279  Sterimol/B2: 4.4135  Sterimol/B3: 5.46306
  Sterimol/B4: 5.98247  Sterimol/L: 12.5644 
 
 Surface and Volume Properties
  Accessible surface: 512.468  Positive charged surface: 292.818  Negative charged surface: 219.65  Volume: 292.875
  Hydrophobic surface: 466.121  Hydrophilic surface: 46.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.