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


ENAMINE-ZINC05211665

 MMsINC code: MMs01597911
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N1CC(CC(C1)C)C)=O)-c1ccccc1
InChI:   InChI=1/C20H24ClN3O3/c1-13-9-14(2)11-23(10-13)17(25)12-27-20(26)18-15(3)22-24(19(18)21)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14+

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)=91.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -4.50373  SlogP: 3.49542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649942  Sterimol/B1: 2.19764  Sterimol/B2: 2.45633  Sterimol/B3: 6.07073
  Sterimol/B4: 8.33068  Sterimol/L: 19.0692 
 
 Surface and Volume Properties
  Accessible surface: 676.638  Positive charged surface: 395.283  Negative charged surface: 281.355  Volume: 366.75
  Hydrophobic surface: 557.735  Hydrophilic surface: 118.903
 
 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.