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


ASINEX-ZINC04942793

 MMsINC code: MMs00407083
Type: Neutral
Formula: C20H26N2O
SMILES:   O(CCCNCc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C20H26N2O/c1-3-22-19-9-6-5-8-17(19)18-14-16(10-11-20(18)22)15-21-12-7-13-23-4-2/h5-6,8-11,14,21H,3-4,7,12-13,15H2,1-2H3

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)=41.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -4.1548  SlogP: 4.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056967  Sterimol/B1: 2.19292  Sterimol/B2: 2.32507  Sterimol/B3: 5.69506
  Sterimol/B4: 8.22258  Sterimol/L: 19.5775 
 
 Surface and Volume Properties
  Accessible surface: 636.998  Positive charged surface: 446.61  Negative charged surface: 180.517  Volume: 336.5
  Hydrophobic surface: 561.987  Hydrophilic surface: 75.011
 
 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


MMs00407084
ASINEX-ZINC04942793