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


ASINEX-ZINC00176529

 MMsINC code: MMs00085090
Type: Neutral
Formula: C16H23ClN2O
SMILES:   Clc1ccccc1NC(=O)CCN1CC(CC(C1)C)C
InChI:   InChI=1/C16H23ClN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-6-4-3-5-14(15)17/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13-/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)=57.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.826 g/mol  logS: -3.25876  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773506  Sterimol/B1: 2.26777  Sterimol/B2: 3.16299  Sterimol/B3: 5.31451
  Sterimol/B4: 6.48016  Sterimol/L: 16.513 
 
 Surface and Volume Properties
  Accessible surface: 551.257  Positive charged surface: 360.601  Negative charged surface: 190.656  Volume: 295.125
  Hydrophobic surface: 474.816  Hydrophilic surface: 76.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00085091
ASINEX-ZINC00176529