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


ASINEX-ZINC00857367

 MMsINC code: MMs00195799
Type: Neutral
Formula: C23H25NO4
SMILES:   o1c2c(cc1C(=O)NCC1(CCCC1)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C23H25NO4/c1-26-19-10-9-17(14-20(19)27-2)23(11-5-6-12-23)15-24-22(25)21-13-16-7-3-4-8-18(16)28-21/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,24,25)

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)=114.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.39133  SlogP: 4.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139027  Sterimol/B1: 2.54104  Sterimol/B2: 2.67949  Sterimol/B3: 5.40645
  Sterimol/B4: 10.4948  Sterimol/L: 16.7705 
 
 Surface and Volume Properties
  Accessible surface: 659.024  Positive charged surface: 457.561  Negative charged surface: 195.988  Volume: 373.625
  Hydrophobic surface: 598.029  Hydrophilic surface: 60.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.