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


ASINEX-ZINC02388661

 MMsINC code: MMs00270745
Type: Neutral
Formula: C17H21NO
SMILES:   O(CC)c1ccccc1CNCCc1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-19-17-11-7-6-10-16(17)14-18-13-12-15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3

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)=52.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.33234  SlogP: 3.68397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353583  Sterimol/B1: 2.30425  Sterimol/B2: 2.98188  Sterimol/B3: 3.27132
  Sterimol/B4: 8.72399  Sterimol/L: 16.1851 
 
 Surface and Volume Properties
  Accessible surface: 548.665  Positive charged surface: 356.621  Negative charged surface: 192.044  Volume: 279.125
  Hydrophobic surface: 509.083  Hydrophilic surface: 39.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00270746
ASINEX-ZINC02388661