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


NCID-ZINC01731199

 MMsINC code: MMs02354095
Type: Tautomer
Formula: C12H17N
SMILES:   NC(Cc1ccccc1)CC(C)=C
InChI:   InChI=1/C12H17N/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9,13H2,2H3/t12-/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)=41.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.13327  SlogP: 2.52257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103755  Sterimol/B1: 2.24413  Sterimol/B2: 2.42552  Sterimol/B3: 3.99889
  Sterimol/B4: 4.98078  Sterimol/L: 12.6639 
 
 Surface and Volume Properties
  Accessible surface: 417.581  Positive charged surface: 255.79  Negative charged surface: 161.791  Volume: 203.875
  Hydrophobic surface: 351.656  Hydrophilic surface: 65.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02354094
NCID-ZINC01731199