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


ASINEX-ZINC04976711

 MMsINC code: MMs00420317
Type: Neutral
Formula: C16H22ClN3O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NCCCN(C)C)cc1
InChI:   InChI=1/C16H22ClN3O2/c1-19(2)9-3-8-18-16(22)12-10-15(21)20(11-12)14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,22)/t12-/m0/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)=42.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.824 g/mol  logS: -2.27474  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025898  Sterimol/B1: 1.969  Sterimol/B2: 3.75251  Sterimol/B3: 4.50261
  Sterimol/B4: 4.67699  Sterimol/L: 20.9715 
 
 Surface and Volume Properties
  Accessible surface: 599.502  Positive charged surface: 406.359  Negative charged surface: 193.143  Volume: 310.5
  Hydrophobic surface: 518.399  Hydrophilic surface: 81.103
 
 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


MMs00420318
ASINEX-ZINC04976711