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


ASINEX-ZINC04904146

 MMsINC code: MMs00400245
Type: Neutral
Formula: C23H29NO2
SMILES:   O1CCC(CC1(C)C)C(CC\N=C\c1ccccc1O)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-23(2)16-19(13-15-26-23)21(18-8-4-3-5-9-18)12-14-24-17-20-10-6-7-11-22(20)25/h3-11,17,19,21,25H,12-16H2,1-2H3/b24-17+/t19-,21+/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)=105.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.45528  SlogP: 5.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117362  Sterimol/B1: 2.14725  Sterimol/B2: 3.34858  Sterimol/B3: 4.4659
  Sterimol/B4: 11.2551  Sterimol/L: 16.8492 
 
 Surface and Volume Properties
  Accessible surface: 654.257  Positive charged surface: 445.871  Negative charged surface: 208.386  Volume: 371.875
  Hydrophobic surface: 556.643  Hydrophilic surface: 97.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.