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


PUBCHEM-ZINC06096039

 MMsINC code: MMs03542135
Type: Neutral
Formula: C12H15N
SMILES:   NC1C=C(CCC1)c1ccccc1
InChI:   InChI=1/C12H15N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8,13H2/t12-/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)=22.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -2.31296  SlogP: 2.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101428  Sterimol/B1: 3.04948  Sterimol/B2: 3.24962  Sterimol/B3: 3.72973
  Sterimol/B4: 4.22009  Sterimol/L: 12.0958 
 
 Surface and Volume Properties
  Accessible surface: 396.964  Positive charged surface: 272.224  Negative charged surface: 124.739  Volume: 191.625
  Hydrophobic surface: 329.401  Hydrophilic surface: 67.563
 
 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:  
   

Ions/Tautomers related molecules


MMs03542136
PUBCHEM-ZINC06096039