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


ASINEX-ZINC05019939

 MMsINC code: MMs00438002
Type: Neutral
Formula: C19H22N2O
SMILES:   O(CC)c1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-22-17-9-7-15(8-10-17)13-20-12-11-16-14-21-19-6-4-3-5-18(16)19/h3-10,14,20-21H,2,11-13H2,1H3

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)=54.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.62224  SlogP: 4.16527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230155  Sterimol/B1: 2.47345  Sterimol/B2: 4.05713  Sterimol/B3: 4.63007
  Sterimol/B4: 4.68863  Sterimol/L: 20.0015 
 
 Surface and Volume Properties
  Accessible surface: 608.985  Positive charged surface: 402.588  Negative charged surface: 201.291  Volume: 311.125
  Hydrophobic surface: 508.835  Hydrophilic surface: 100.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00438003
ASINEX-ZINC05019939