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


PUBCHEM-ZINC02037519

 MMsINC code: MMs02862017
Type: Ionized
Formula: C15H22NO2+
SMILES:   O1C(OCC1C1[NH2+]CCCC1)(C)c1ccccc1
InChI:   InChI=1/C15H21NO2/c1-15(12-7-3-2-4-8-12)17-11-14(18-15)13-9-5-6-10-16-13/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-,15-/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)=44.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.67243  SlogP: 1.7021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185536  Sterimol/B1: 2.39121  Sterimol/B2: 2.48278  Sterimol/B3: 5.07152
  Sterimol/B4: 6.96924  Sterimol/L: 12.41 
 
 Surface and Volume Properties
  Accessible surface: 484.379  Positive charged surface: 368.095  Negative charged surface: 116.285  Volume: 260.125
  Hydrophobic surface: 440.081  Hydrophilic surface: 44.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02862016
PUBCHEM-ZINC02037519