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


PEAKDALE-ZINC01741549

 MMsINC code: MMs02615127
Type: Ionized
Formula: C16H25N2O2+
SMILES:   o1cccc1C(=O)N(C1CC1)C1CC[NH+](CC1)CCC
InChI:   InChI=1/C16H24N2O2/c1-2-9-17-10-7-14(8-11-17)18(13-5-6-13)16(19)15-4-3-12-20-15/h3-4,12-14H,2,5-11H2,1H3/p+1

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)=37.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.68383  SlogP: 1.3415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107249  Sterimol/B1: 3.74975  Sterimol/B2: 3.77797  Sterimol/B3: 4.16325
  Sterimol/B4: 6.88766  Sterimol/L: 14.8597 
 
 Surface and Volume Properties
  Accessible surface: 521.197  Positive charged surface: 369.272  Negative charged surface: 151.925  Volume: 296.875
  Hydrophobic surface: 423.813  Hydrophilic surface: 97.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02615126
PEAKDALE-ZINC01741549