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


PUBCHEM-ZINC01998670

 MMsINC code: MMs02841089
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]C)CCC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11-14H,3,7H2,1-2H3/p+1/t11-,12-/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)=43.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.94265  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190751  Sterimol/B1: 2.43423  Sterimol/B2: 3.10035  Sterimol/B3: 4.88374
  Sterimol/B4: 6.59948  Sterimol/L: 12.2495 
 
 Surface and Volume Properties
  Accessible surface: 432.347  Positive charged surface: 318.821  Negative charged surface: 113.525  Volume: 221.5
  Hydrophobic surface: 334.867  Hydrophilic surface: 97.48
 
 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:


MMs02841088
PUBCHEM-ZINC01998670