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


COMGENEX-ZINC06723529

 MMsINC code: MMs01194242
Type: Neutral
Formula: C19H23Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C19H23Cl2N3O2/c1-2-19(25)24(12-16-4-3-9-26-16)13-18-22-7-8-23(18)11-14-5-6-15(20)10-17(14)21/h5-8,10,16H,2-4,9,11-13H2,1H3/t16-/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)=65.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.318 g/mol  logS: -3.8957  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148537  Sterimol/B1: 2.71877  Sterimol/B2: 3.48667  Sterimol/B3: 5.54698
  Sterimol/B4: 9.02209  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 649.01  Positive charged surface: 397.16  Negative charged surface: 251.85  Volume: 362.75
  Hydrophobic surface: 573.001  Hydrophilic surface: 76.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.