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


PUBCHEM-ZINC06030613

 MMsINC code: MMs03503123
Type: Neutral
Formula: C14H19N
SMILES:   N1(CC(C)=C(CC1C)c1ccccc1)C
InChI:   InChI=1/C14H19N/c1-11-10-15(3)12(2)9-14(11)13-7-5-4-6-8-13/h4-8,12H,9-10H2,1-3H3/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)=62.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.14666  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098125  Sterimol/B1: 2.46335  Sterimol/B2: 2.95546  Sterimol/B3: 3.44495
  Sterimol/B4: 6.66106  Sterimol/L: 12.9505 
 
 Surface and Volume Properties
  Accessible surface: 433.285  Positive charged surface: 312.059  Negative charged surface: 121.226  Volume: 228.25
  Hydrophobic surface: 402.89  Hydrophilic surface: 30.395
 
 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


MMs03503124
PUBCHEM-ZINC06030613