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


ENAMINE-ZINC05211589

 MMsINC code: MMs01597865
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCC(C)C)=O)-c1ccccc1
InChI:   InChI=1/C17H20ClN3O3/c1-11(2)9-19-14(22)10-24-17(23)15-12(3)20-21(16(15)18)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,19,22)

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)=79.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -4.18278  SlogP: 2.76312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341815  Sterimol/B1: 2.22567  Sterimol/B2: 2.92736  Sterimol/B3: 4.49586
  Sterimol/B4: 8.53347  Sterimol/L: 19.9909 
 
 Surface and Volume Properties
  Accessible surface: 637.842  Positive charged surface: 357.827  Negative charged surface: 280.015  Volume: 327.25
  Hydrophobic surface: 505.506  Hydrophilic surface: 132.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.