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


ASINEX-ZINC01176725

 MMsINC code: MMs00230059
Type: Neutral
Formula: C20H23NO
SMILES:   O=C(CCN1CC(CC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO/c1-16-7-9-18(10-8-16)20(22)12-14-21-13-11-19(15-21)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m1/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)=68.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.99806  SlogP: 4.05732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036781  Sterimol/B1: 2.91122  Sterimol/B2: 3.82899  Sterimol/B3: 4.27766
  Sterimol/B4: 4.48026  Sterimol/L: 19.4813 
 
 Surface and Volume Properties
  Accessible surface: 584.419  Positive charged surface: 374.679  Negative charged surface: 209.74  Volume: 316.125
  Hydrophobic surface: 548.213  Hydrophilic surface: 36.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00230060
ASINEX-ZINC01176725