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


ASINEX-ZINC04611212

 MMsINC code: MMs00355932
Type: Neutral
Formula: C23H29NO3
SMILES:   O1CCN(CC1)CC(C(=O)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C23H29NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22H,2-3,13-18H2,1H3/t22-/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)=107.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.67767  SlogP: 4.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110868  Sterimol/B1: 4.43179  Sterimol/B2: 4.49621  Sterimol/B3: 5.55416
  Sterimol/B4: 6.75824  Sterimol/L: 19.4493 
 
 Surface and Volume Properties
  Accessible surface: 683.215  Positive charged surface: 486.78  Negative charged surface: 196.435  Volume: 381.125
  Hydrophobic surface: 617.864  Hydrophilic surface: 65.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00355933
ASINEX-ZINC04611212