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


PUBCHEM-ZINC05711750

 MMsINC code: MMs03355483
Type: Ionized
Formula: C19H32N+
SMILES:   [NH+]1(CC(C(C1)CCC)c1ccccc1)CCCCCC
InChI:   InChI=1/C19H31N/c1-3-5-6-10-14-20-15-18(11-4-2)19(16-20)17-12-8-7-9-13-17/h7-9,12-13,18-19H,3-6,10-11,14-16H2,1-2H3/p+1/t18-,19+/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)=39.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.472 g/mol  logS: -4.82543  SlogP: 3.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638705  Sterimol/B1: 3.7639  Sterimol/B2: 3.97825  Sterimol/B3: 5.79974
  Sterimol/B4: 6.19827  Sterimol/L: 17.3557 
 
 Surface and Volume Properties
  Accessible surface: 612.003  Positive charged surface: 473.814  Negative charged surface: 138.189  Volume: 328.75
  Hydrophobic surface: 547.077  Hydrophilic surface: 64.926
 
 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:  
   
Parent related molecule:


MMs03355482
PUBCHEM-ZINC05711750