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


PUBCHEM-ZINC03799906

 MMsINC code: MMs03076604
Type: Neutral
Formula: C29H30FN3O4
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2C)-c
1ccccc1
InChI:   InChI=1/C29H30FN3O4/c1-17(2)28-24(14-13-22(34)15-23(35)16-25(36)37)27(19-9-11-20(30)12-10-19)26-18(3)32-33(29(26)31-28)21-7-5-4-6-8-21/h4-14,17,22-23,34-35H,15-16H2,1-3H3,(H,36,37)/b14-13+/t22-,23-/m0/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)=145.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.574 g/mol  logS: -7.2699  SlogP: 5.25822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707027  Sterimol/B1: 3.41151  Sterimol/B2: 3.60421  Sterimol/B3: 4.70294
  Sterimol/B4: 9.75576  Sterimol/L: 20.998 
 
 Surface and Volume Properties
  Accessible surface: 793.982  Positive charged surface: 471.854  Negative charged surface: 316.561  Volume: 479.625
  Hydrophobic surface: 584.712  Hydrophilic surface: 209.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03076605
PUBCHEM-ZINC03799906