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


FDA-ZINC00896747

 MMsINC code: MMs01725315
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O1CC[NH+](CC1)CC1CCc2[nH]c(C)c(c2C1=O)CC
InChI:   InChI=1/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/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)=51.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -1.58211  SlogP: 0.54566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697008  Sterimol/B1: 2.48508  Sterimol/B2: 2.92713  Sterimol/B3: 4.47759
  Sterimol/B4: 7.08182  Sterimol/L: 15.2957 
 
 Surface and Volume Properties
  Accessible surface: 530.094  Positive charged surface: 430.756  Negative charged surface: 99.3388  Volume: 289.125
  Hydrophobic surface: 422.461  Hydrophilic surface: 107.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01725314
FDA-ZINC00896747