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


ASINEX-ZINC02842759

 MMsINC code: MMs00279122
Type: Ionized
Formula: C16H20NO2+
SMILES:   Oc1ccc(cc1)C([NH2+]CCCO)c1ccccc1
InChI:   InChI=1/C16H19NO2/c18-12-4-11-17-16(13-5-2-1-3-6-13)14-7-9-15(19)10-8-14/h1-3,5-10,16-19H,4,11-12H2/p+1/t16-/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)=39.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -2.50617  SlogP: 1.5229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168814  Sterimol/B1: 2.52481  Sterimol/B2: 3.48465  Sterimol/B3: 4.44571
  Sterimol/B4: 8.39425  Sterimol/L: 14.6225 
 
 Surface and Volume Properties
  Accessible surface: 525.303  Positive charged surface: 341.708  Negative charged surface: 183.595  Volume: 272.75
  Hydrophobic surface: 408.566  Hydrophilic surface: 116.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00279121
ASINEX-ZINC02842759