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


ASINEX-ZINC04610582

 MMsINC code: MMs00355521
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-30-22-14-12-20(13-15-22)18-23(27-24(28)21-10-6-3-7-11-21)25(29)26-17-16-19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H,26,29)(H,27,28)/b23-18+

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)=134.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.9226  SlogP: 3.82497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552763  Sterimol/B1: 2.39578  Sterimol/B2: 2.86739  Sterimol/B3: 4.94603
  Sterimol/B4: 10.8129  Sterimol/L: 17.9621 
 
 Surface and Volume Properties
  Accessible surface: 699.003  Positive charged surface: 417.141  Negative charged surface: 281.862  Volume: 400
  Hydrophobic surface: 627.886  Hydrophilic surface: 71.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.