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


ASINEX-ZINC00062066

 MMsINC code: MMs00067201
Type: Neutral
Formula: C16H22N2O3
SMILES:   O(CCC(C)C)c1ccc(cc1)C1(NC(=O)N(C)C1=O)C
InChI:   InChI=1/C16H22N2O3/c1-11(2)9-10-21-13-7-5-12(6-8-13)16(3)14(19)18(4)15(20)17-16/h5-8,11H,9-10H2,1-4H3,(H,17,20)/t16-/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)=45.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -3.7394  SlogP: 2.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570945  Sterimol/B1: 3.89226  Sterimol/B2: 3.92827  Sterimol/B3: 4.21197
  Sterimol/B4: 4.64784  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 555.312  Positive charged surface: 377.114  Negative charged surface: 178.198  Volume: 288.125
  Hydrophobic surface: 402.394  Hydrophilic surface: 152.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.