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


PUBCHEM-ZINC05723285

 MMsINC code: MMs03359638
Type: Neutral
Formula: C9H15N
SMILES:   N1C(CC=CC1C)CC=C
InChI:   InChI=1/C9H15N/c1-3-5-9-7-4-6-8(2)10-9/h3-4,6,8-10H,1,5,7H2,2H3/t8-,9+/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)=18.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -0.91287  SlogP: 1.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107241  Sterimol/B1: 2.46988  Sterimol/B2: 2.86015  Sterimol/B3: 3.15822
  Sterimol/B4: 5.85907  Sterimol/L: 10.8341 
 
 Surface and Volume Properties
  Accessible surface: 358.974  Positive charged surface: 247.574  Negative charged surface: 111.4  Volume: 162.375
  Hydrophobic surface: 247.775  Hydrophilic surface: 111.199
 
 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


MMs03359639
PUBCHEM-ZINC05723285