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


FDA-ZINC00967938

MMsINC code: MMs01725389

Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(C(=O)N(CC)C)c1cc(ccc1)C([NH+](C)C)C
InChI:   InChI=1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m1/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)=32.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -1.96775  SlogP: 1.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130927  Sterimol/B1: 2.58437  Sterimol/B2: 3.01588  Sterimol/B3: 4.97366
  Sterimol/B4: 6.89183  Sterimol/L: 13.8759 
 
 Surface and Volume Properties
  Accessible surface: 524.054  Positive charged surface: 419.59  Negative charged surface: 104.463  Volume: 276.125
  Hydrophobic surface: 417.276  Hydrophilic surface: 106.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01725388
FDA-ZINC00967938