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


AURORAFEINCHEMIE-ZINC06780164

 MMsINC code: MMs00481866
Type: Neutral
Formula: C13H19FN2
SMILES:   Fc1ccc(cc1)CC1CN(CCC1N)C
InChI:   InChI=1/C13H19FN2/c1-16-7-6-13(15)11(9-16)8-10-2-4-12(14)5-3-10/h2-5,11,13H,6-9,15H2,1H3/t11-,13+/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)=34.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.307 g/mol  logS: -1.73108  SlogP: 1.64717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144352  Sterimol/B1: 2.00118  Sterimol/B2: 2.98441  Sterimol/B3: 3.82062
  Sterimol/B4: 6.77112  Sterimol/L: 12.3091 
 
 Surface and Volume Properties
  Accessible surface: 439.882  Positive charged surface: 317.694  Negative charged surface: 122.189  Volume: 228
  Hydrophobic surface: 396.093  Hydrophilic surface: 43.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00481867
AURORAFEINCHEMIE-ZINC06780164