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


IBS-ZINC04028827

 MMsINC code: MMs01875651
Type: Neutral
Formula: C15H22N+
SMILES:   [NH2+]1C(C(CCC1C)C(C)=C)c1ccccc1
InChI:   InChI=1/C15H21N/c1-11(2)14-10-9-12(3)16-15(14)13-7-5-4-6-8-13/h4-8,12,14-16H,1,9-10H2,2-3H3/p+1/t12-,14-,15-/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)=41.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.87714  SlogP: 2.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2913  Sterimol/B1: 2.43099  Sterimol/B2: 2.65711  Sterimol/B3: 4.66267
  Sterimol/B4: 7.19007  Sterimol/L: 12.112 
 
 Surface and Volume Properties
  Accessible surface: 457.824  Positive charged surface: 312.538  Negative charged surface: 145.286  Volume: 251.625
  Hydrophobic surface: 389.62  Hydrophilic surface: 68.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01875652
IBS-ZINC04028827