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


ASINEX-ZINC00110750

 MMsINC code: MMs00076595
Type: Neutral
Formula: C14H19ClN2O3
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CC(=O)N(CC)CC)C2=O
InChI:   InChI=1/C14H19ClN2O3/c1-3-16(4-2)12(18)8-17-13(19)10-6-5-9(15)7-11(10)14(17)20/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/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)=13.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.77 g/mol  logS: -1.67656  SlogP: 1.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12734  Sterimol/B1: 2.3137  Sterimol/B2: 4.42407  Sterimol/B3: 4.75275
  Sterimol/B4: 6.69573  Sterimol/L: 13.2755 
 
 Surface and Volume Properties
  Accessible surface: 509.08  Positive charged surface: 302.719  Negative charged surface: 206.36  Volume: 275.375
  Hydrophobic surface: 364.067  Hydrophilic surface: 145.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.