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


PUBCHEM-ZINC05964143

 MMsINC code: MMs03464487
Type: Ionized
Formula: C20H32N+
SMILES:   [NH3+]C\C=C(/CC\C=C(/C=C/C=1C(CC=CC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h7-8,10-13H,6,9,14-15,21H2,1-5H3/p+1/b12-11+,16-8+,17-13+

Download   format file 
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)=42.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.483 g/mol  logS: -6.00196  SlogP: 4.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653954  Sterimol/B1: 2.25563  Sterimol/B2: 2.92495  Sterimol/B3: 4.99695
  Sterimol/B4: 7.27881  Sterimol/L: 18.608 
 
 Surface and Volume Properties
  Accessible surface: 633.631  Positive charged surface: 480.51  Negative charged surface: 153.121  Volume: 345.75
  Hydrophobic surface: 488.606  Hydrophilic surface: 145.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03464486
PUBCHEM-ZINC05964143