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


CHEMDIV-ZINC06842892

 MMsINC code: MMs01046732
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H19ClN2O3/c1-3-23-15-7-5-14(6-8-15)20-18(22)21-11-12(2)24-17-9-4-13(19)10-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,20,22)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=97.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -4.78437  SlogP: 4.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211123  Sterimol/B1: 2.91482  Sterimol/B2: 3.02469  Sterimol/B3: 5.73876
  Sterimol/B4: 6.34904  Sterimol/L: 17.2491 
 
 Surface and Volume Properties
  Accessible surface: 595.115  Positive charged surface: 356.002  Negative charged surface: 239.113  Volume: 318.75
  Hydrophobic surface: 511.952  Hydrophilic surface: 83.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.