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


PUBCHEM-ZINC04098594

 MMsINC code: MMs03091105
Type: Neutral
Formula: C9H17N
SMILES:   N1C(CCCC1\C=C\C)C
InChI:   InChI=1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/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)=2.35877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.26547  SlogP: 2.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10775  Sterimol/B1: 2.83454  Sterimol/B2: 3.10289  Sterimol/B3: 3.75619
  Sterimol/B4: 4.71533  Sterimol/L: 11.5574 
 
 Surface and Volume Properties
  Accessible surface: 366.506  Positive charged surface: 277.117  Negative charged surface: 89.3884  Volume: 167.625
  Hydrophobic surface: 310.016  Hydrophilic surface: 56.49
 
 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


MMs03091106
PUBCHEM-ZINC04098594