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


PUBCHEM-ZINC03871518

 MMsINC code: MMs03080502
Type: Neutral
Formula: C13H17N
SMILES:   NC12C(CCCC1)Cc1c2cccc1
InChI:   InChI=1/C13H17N/c14-13-8-4-3-6-11(13)9-10-5-1-2-7-12(10)13/h1-2,5,7,11H,3-4,6,8-9,14H2/t11-,13+/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)=38.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.57937  SlogP: 2.89837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187027  Sterimol/B1: 2.88656  Sterimol/B2: 3.51138  Sterimol/B3: 4.05534
  Sterimol/B4: 4.40622  Sterimol/L: 11.5072 
 
 Surface and Volume Properties
  Accessible surface: 391.39  Positive charged surface: 273.251  Negative charged surface: 118.139  Volume: 203.125
  Hydrophobic surface: 347.348  Hydrophilic surface: 44.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03080503
PUBCHEM-ZINC03871518