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


ASINEX-ZINC03056056

 MMsINC code: MMs00284275
Type: Neutral
Formula: C25H28N2O2
SMILES:   O=C(N\C(=C/C=C\c1ccccc1)\C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O2/c1-19-15-17-21(18-16-19)24(28)27-23(14-8-11-20-9-4-2-5-10-20)25(29)26-22-12-6-3-7-13-22/h2,4-5,8-11,14-18,22H,3,6-7,12-13H2,1H3,(H,26,29)(H,27,28)/b11-8-,23-14+

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)=115.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.80718  SlogP: 4.77102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062347  Sterimol/B1: 3.48334  Sterimol/B2: 3.70313  Sterimol/B3: 4.06275
  Sterimol/B4: 11.5721  Sterimol/L: 16.9542 
 
 Surface and Volume Properties
  Accessible surface: 708.48  Positive charged surface: 438.504  Negative charged surface: 269.976  Volume: 400.25
  Hydrophobic surface: 649.002  Hydrophilic surface: 59.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.