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


PUBCHEM-ZINC01998718

 MMsINC code: MMs02841161
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]CCC)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-9-13-10(2)12(14)11-7-5-4-6-8-11/h4-8,10,12-14H,3,9H2,1-2H3/p+1/t10-,12+/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)=34.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.75464  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15022  Sterimol/B1: 2.68593  Sterimol/B2: 3.231  Sterimol/B3: 4.15572
  Sterimol/B4: 6.56624  Sterimol/L: 12.5446 
 
 Surface and Volume Properties
  Accessible surface: 449.62  Positive charged surface: 315.912  Negative charged surface: 133.708  Volume: 222.375
  Hydrophobic surface: 365.211  Hydrophilic surface: 84.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02841160
PUBCHEM-ZINC01998718