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


ASINEX-ZINC00980110

MMsINC code: MMs00227384

Type: Neutral
Formula: C19H21NO
SMILES:   O1CCC2(c3c(N(Cc4ccccc4)C12C)cccc3)C
InChI:   InChI=1/C19H21NO/c1-18-12-13-21-19(18,2)20(14-15-8-4-3-5-9-15)17-11-7-6-10-16(17)18/h3-11H,12-14H2,1-2H3/t18-,19-/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)=142.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.21681  SlogP: 4.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16048  Sterimol/B1: 2.01087  Sterimol/B2: 4.30576  Sterimol/B3: 5.76303
  Sterimol/B4: 6.4567  Sterimol/L: 13.1294 
 
 Surface and Volume Properties
  Accessible surface: 493.223  Positive charged surface: 312.263  Negative charged surface: 180.96  Volume: 288.125
  Hydrophobic surface: 445.025  Hydrophilic surface: 48.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.