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


ASINEX-ZINC04967424

 MMsINC code: MMs00416263
Type: Neutral
Formula: C23H29NO2
SMILES:   O(CCCN1C2CC(O)(CC1CC2)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-18-8-10-19(11-9-18)23(25)16-20-12-13-21(17-23)24(20)14-5-15-26-22-6-3-2-4-7-22/h2-4,6-11,20-21,25H,5,12-17H2,1H3/t20-,21+,23-

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)=351.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.67896  SlogP: 4.59002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075411  Sterimol/B1: 2.30773  Sterimol/B2: 3.45819  Sterimol/B3: 4.4959
  Sterimol/B4: 7.87828  Sterimol/L: 18.617 
 
 Surface and Volume Properties
  Accessible surface: 626.365  Positive charged surface: 425.384  Negative charged surface: 200.98  Volume: 356.75
  Hydrophobic surface: 578.982  Hydrophilic surface: 47.383
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00416264
ASINEX-ZINC04967424