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


ASINEX-ZINC04859620

 MMsINC code: MMs00386864
Type: Ionized
Formula: C20H34N3O+
SMILES:   O=C(NCC[NH+]1CCN(CC1)c1ccccc1)C(CCC)CCC
InChI:   InChI=1/C20H33N3O/c1-3-8-18(9-4-2)20(24)21-12-13-22-14-16-23(17-15-22)19-10-6-5-7-11-19/h5-7,10-11,18H,3-4,8-9,12-17H2,1-2H3,(H,21,24)/p+1

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)=83.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -3.97898  SlogP: 1.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659748  Sterimol/B1: 2.13938  Sterimol/B2: 4.32456  Sterimol/B3: 4.43097
  Sterimol/B4: 9.33944  Sterimol/L: 19.0824 
 
 Surface and Volume Properties
  Accessible surface: 685.745  Positive charged surface: 525.289  Negative charged surface: 160.456  Volume: 372.75
  Hydrophobic surface: 574.923  Hydrophilic surface: 110.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00386863
ASINEX-ZINC04859620