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


PUBCHEM-ZINC03602048

 MMsINC code: MMs03019166
Type: Neutral
Formula: C12H15N
SMILES:   N1(C2CCc3c2c(CC1)ccc3)C
InChI:   InChI=1/C12H15N/c1-13-8-7-10-4-2-3-9-5-6-11(13)12(9)10/h2-4,11H,5-8H2,1H3/t11-/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)=48.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -1.82584  SlogP: 2.25724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839009  Sterimol/B1: 2.44635  Sterimol/B2: 3.23561  Sterimol/B3: 4.27018
  Sterimol/B4: 4.72757  Sterimol/L: 10.9388 
 
 Surface and Volume Properties
  Accessible surface: 373.473  Positive charged surface: 284.927  Negative charged surface: 88.5464  Volume: 188.375
  Hydrophobic surface: 370.86  Hydrophilic surface: 2.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03019167
PUBCHEM-ZINC03602048