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


ENAMINE-ZINC04828103

 MMsINC code: MMs01553981
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H23N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h6-9,13,16H,2-5,10,12H2,1H3,(H,21,23)(H,22,24)/t13-,16-/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)=68.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -4.07347  SlogP: 2.39048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288476  Sterimol/B1: 2.40709  Sterimol/B2: 2.52499  Sterimol/B3: 4.84916
  Sterimol/B4: 6.01853  Sterimol/L: 22.0038 
 
 Surface and Volume Properties
  Accessible surface: 657.117  Positive charged surface: 433.44  Negative charged surface: 223.676  Volume: 344.875
  Hydrophobic surface: 434.051  Hydrophilic surface: 223.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.