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


CHEMDIV-ZINC01092528

 MMsINC code: MMs00862584
Type: Neutral
Formula: C19H19ClN2O3
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19ClN2O3/c1-13-12-19(24,15-5-7-16(20)8-6-15)22(21-13)18(23)11-14-3-9-17(25-2)10-4-14/h3-10,24H,11-12H2,1-2H3/t19-/m0/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)=92.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.825 g/mol  logS: -4.46864  SlogP: 3.65607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110485  Sterimol/B1: 2.19836  Sterimol/B2: 2.67504  Sterimol/B3: 5.21548
  Sterimol/B4: 10.5394  Sterimol/L: 15.5603 
 
 Surface and Volume Properties
  Accessible surface: 618.436  Positive charged surface: 368.638  Negative charged surface: 249.798  Volume: 332.625
  Hydrophobic surface: 550.583  Hydrophilic surface: 67.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.