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


NCID-ZINC01760984

MMsINC code: MMs02367261

Type: Ionized
Formula: C13H21N2O+
SMILES:   Oc1ccccc1CN1CC([NH2+]C(C1)C)C
InChI:   InChI=1/C13H20N2O/c1-10-7-15(8-11(2)14-10)9-12-5-3-4-6-13(12)16/h3-6,10-11,14,16H,7-9H2,1-2H3/p+1/t10-,11-/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)=52.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -1.44019  SlogP: 0.8146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125816  Sterimol/B1: 2.47957  Sterimol/B2: 2.64641  Sterimol/B3: 4.30857
  Sterimol/B4: 5.74124  Sterimol/L: 13.5804 
 
 Surface and Volume Properties
  Accessible surface: 449.921  Positive charged surface: 325.901  Negative charged surface: 124.019  Volume: 237.875
  Hydrophobic surface: 365.302  Hydrophilic surface: 84.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02367260
NCID-ZINC01760984