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


COMGENEX-ZINC06689652

 MMsINC code: MMs01184804
Type: Neutral
Formula: C16H20ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)C)CCOC
InChI:   InChI=1/C16H20ClN3O2/c1-13(21)19(8-9-22-2)12-16-18-6-7-20(16)11-14-4-3-5-15(17)10-14/h3-7,10H,8-9,11-12H2,1-2H3

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)=57.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.808 g/mol  logS: -2.40726  SlogP: 3.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189417  Sterimol/B1: 2.81835  Sterimol/B2: 4.30535  Sterimol/B3: 5.31514
  Sterimol/B4: 7.71894  Sterimol/L: 13.2566 
 
 Surface and Volume Properties
  Accessible surface: 540.657  Positive charged surface: 352.414  Negative charged surface: 188.243  Volume: 309.125
  Hydrophobic surface: 476.59  Hydrophilic surface: 64.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.