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


PUBCHEM-ZINC02872617

 MMsINC code: MMs02949387
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C16H24N2O2/c1-2-14-4-6-15(7-5-14)16(19)17-8-3-9-18-10-12-20-13-11-18/h4-7H,2-3,8-13H2,1H3,(H,17,19)/p+1

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)=56.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.8869  SlogP: 0.28397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520855  Sterimol/B1: 2.6767  Sterimol/B2: 3.41355  Sterimol/B3: 4.17388
  Sterimol/B4: 6.16399  Sterimol/L: 18.462 
 
 Surface and Volume Properties
  Accessible surface: 572.505  Positive charged surface: 442.631  Negative charged surface: 129.874  Volume: 295.75
  Hydrophobic surface: 468.611  Hydrophilic surface: 103.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02949386
PUBCHEM-ZINC02872617