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


AURORAFEINCHEMIE-ZINC00535075

 MMsINC code: MMs00447384
Type: Ionized
Formula: C14H19N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccccc1CC)C(C)C
InChI:   InChI=1/C14H20N2O3/c1-4-10-7-5-6-8-11(10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/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)=29.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.09092  SlogP: 1.14497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903497  Sterimol/B1: 2.57982  Sterimol/B2: 2.68487  Sterimol/B3: 5.30941
  Sterimol/B4: 7.40089  Sterimol/L: 14.1849 
 
 Surface and Volume Properties
  Accessible surface: 511.583  Positive charged surface: 303.566  Negative charged surface: 208.017  Volume: 263.75
  Hydrophobic surface: 346.387  Hydrophilic surface: 165.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00447383
AURORAFEINCHEMIE-ZINC00535075