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


PUBCHEM-ZINC06162466

 MMsINC code: MMs03575002
Type: Tautomer
Formula: C26H31FN2O4
SMILES:   Fc1ccc(cc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(C)c(OCCC)
cc1
InChI:   InChI=1/C26H31FN2O4/c1-5-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(26(32)25(22)31)14-6-13-28(3)4/h7-12,16,23,30H,5-6,13-15H2,1-4H3/b24-22+/t23-/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)=126.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.542 g/mol  logS: -4.99707  SlogP: 4.39182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045829  Sterimol/B1: 2.68099  Sterimol/B2: 3.62584  Sterimol/B3: 4.27567
  Sterimol/B4: 7.92978  Sterimol/L: 21.5371 
 
 Surface and Volume Properties
  Accessible surface: 749.79  Positive charged surface: 519.527  Negative charged surface: 230.263  Volume: 439.375
  Hydrophobic surface: 637.117  Hydrophilic surface: 112.673
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03574999
PUBCHEM-ZINC06162466