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


PUBCHEM-ZINC03760856

 MMsINC code: MMs03073335
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C26H28N2O3/c29-26(30)21-12-15-28(16-13-21)25(18-23-10-4-5-14-27-23)22-9-6-11-24(17-22)31-19-20-7-2-1-3-8-20/h1-11,14,17,21,25H,12-13,15-16,18-19H2,(H,29,30)/t25-/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)=90.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.10346  SlogP: 5.10287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853529  Sterimol/B1: 2.82265  Sterimol/B2: 3.37812  Sterimol/B3: 6.26256
  Sterimol/B4: 7.96174  Sterimol/L: 19.881 
 
 Surface and Volume Properties
  Accessible surface: 728.722  Positive charged surface: 479.256  Negative charged surface: 249.466  Volume: 417.625
  Hydrophobic surface: 623.89  Hydrophilic surface: 104.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.