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


PUBCHEM-ZINC01460688

 MMsINC code: MMs02808864
Type: Neutral
Formula: C19H22Cl2N2O
SMILES:   Clc1cc(Cl)ccc1\C=C\1/CCCC(C)(C)C/1(O)Cn1ccnc1
InChI:   InChI=1/C19H22Cl2N2O/c1-18(2)7-3-4-15(10-14-5-6-16(20)11-17(14)21)19(18,24)12-23-9-8-22-13-23/h5-6,8-11,13,24H,3-4,7,12H2,1-2H3/b15-10-/t19-/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)=183.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.304 g/mol  logS: -4.78552  SlogP: 5.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286783  Sterimol/B1: 3.35933  Sterimol/B2: 5.30723  Sterimol/B3: 5.39293
  Sterimol/B4: 6.32621  Sterimol/L: 13.4903 
 
 Surface and Volume Properties
  Accessible surface: 529.361  Positive charged surface: 291.818  Negative charged surface: 237.544  Volume: 332.875
  Hydrophobic surface: 463.296  Hydrophilic surface: 66.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.