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


ASINEX-ZINC04174907

 MMsINC code: MMs00315238
Type: Ionized
Formula: C13H19N2O2+
SMILES:   O=C1N(CC[NH+](C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3/p+1/t8-,9+,10-,11-/m0/s1

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)=82.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -0.41141  SlogP: -1.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957708  Sterimol/B1: 2.77228  Sterimol/B2: 3.53352  Sterimol/B3: 3.94297
  Sterimol/B4: 5.1105  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 460.817  Positive charged surface: 356.323  Negative charged surface: 104.494  Volume: 237
  Hydrophobic surface: 298.665  Hydrophilic surface: 162.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00315237
ASINEX-ZINC04174907