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


CHEMBRIDGE-ZINC01116363

 MMsINC code: MMs00663381
Type: Neutral
Formula: C18H19Cl2N3O2
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)c2ccc(OC)cc2)ccc1Cl
InChI:   InChI=1/C18H19Cl2N3O2/c1-25-15-5-3-14(4-6-15)22-8-10-23(11-9-22)18(24)21-13-2-7-16(19)17(20)12-13/h2-7,12H,8-11H2,1H3,(H,21,24)

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)=140.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.275 g/mol  logS: -4.71175  SlogP: 4.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598522  Sterimol/B1: 2.41797  Sterimol/B2: 4.24018  Sterimol/B3: 5.38466
  Sterimol/B4: 5.60332  Sterimol/L: 20.1816 
 
 Surface and Volume Properties
  Accessible surface: 617.803  Positive charged surface: 362.476  Negative charged surface: 255.326  Volume: 339.75
  Hydrophobic surface: 561.432  Hydrophilic surface: 56.371
 
 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.