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


ACROSORGANICS-ZINC02043980

 MMsINC code: MMs00012791
Type: Neutral
Formula: C9H12N+
SMILES:   [NH3+]C1CCc2c1cccc2
InChI:   InChI=1/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/p+1/t9-/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)=22.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.202 g/mol  logS: -1.41105  SlogP: 1.01127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897036  Sterimol/B1: 2.51748  Sterimol/B2: 3.13387  Sterimol/B3: 3.98203
  Sterimol/B4: 4.21393  Sterimol/L: 9.85262 
 
 Surface and Volume Properties
  Accessible surface: 328.274  Positive charged surface: 234.963  Negative charged surface: 93.3108  Volume: 148.375
  Hydrophobic surface: 263.795  Hydrophilic surface: 64.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00012792
ACROSORGANICS-ZINC02043980