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


AURORAFEINCHEMIE-ZINC04503278

 MMsINC code: MMs00469836
Type: Neutral
Formula: C9H16N+
SMILES:   [NH2+]1C(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/p+1/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)=14.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -0.88848  SlogP: 0.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164475  Sterimol/B1: 2.30799  Sterimol/B2: 2.47848  Sterimol/B3: 3.55543
  Sterimol/B4: 5.95722  Sterimol/L: 10.6298 
 
 Surface and Volume Properties
  Accessible surface: 359.657  Positive charged surface: 261.894  Negative charged surface: 97.7628  Volume: 166.875
  Hydrophobic surface: 253.365  Hydrophilic surface: 106.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00469837
AURORAFEINCHEMIE-ZINC04503278