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


ASINEX-ZINC04413645

 MMsINC code: MMs00334434
Type: Neutral
Formula: C25H27NO3
SMILES:   O(C(=O)C=1C2(CCCCC2)Cc2c(cccc2)C=1NC(=O)c1ccccc1)CC
InChI:   InChI=1/C25H27NO3/c1-2-29-24(28)21-22(26-23(27)18-11-5-3-6-12-18)20-14-8-7-13-19(20)17-25(21)15-9-4-10-16-25/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,26,27)

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)=113.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -7.46855  SlogP: 4.89737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110313  Sterimol/B1: 2.33096  Sterimol/B2: 2.48417  Sterimol/B3: 5.2391
  Sterimol/B4: 11.2645  Sterimol/L: 16.616 
 
 Surface and Volume Properties
  Accessible surface: 655.024  Positive charged surface: 408.238  Negative charged surface: 246.786  Volume: 389.625
  Hydrophobic surface: 585.068  Hydrophilic surface: 69.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.