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


PUBCHEM-ZINC05973236

 MMsINC code: MMs03468751
Type: Ionized
Formula: C19H26NO+
SMILES:   Oc1ccc(cc1)C([NH2+]CCCCC)Cc1ccccc1
InChI:   InChI=1/C19H25NO/c1-2-3-7-14-20-19(15-16-8-5-4-6-9-16)17-10-12-18(21)13-11-17/h4-6,8-13,19-21H,2-3,7,14-15H2,1H3/p+1/t19-/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)=43.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.12783  SlogP: 3.52507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752227  Sterimol/B1: 3.54711  Sterimol/B2: 3.75644  Sterimol/B3: 5.54707
  Sterimol/B4: 6.47873  Sterimol/L: 16.4338 
 
 Surface and Volume Properties
  Accessible surface: 592.912  Positive charged surface: 409.298  Negative charged surface: 183.615  Volume: 320.125
  Hydrophobic surface: 503.099  Hydrophilic surface: 89.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs03468750
PUBCHEM-ZINC05973236