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


PUBCHEM-ZINC05846184

 MMsINC code: MMs03413707
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(NCC1)CC
InChI:   InChI=1/C20H24FN3O4/c1-3-11-9-23(7-6-22-11)17-15(21)8-13-16(19(17)28-2)24(12-4-5-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/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)=184.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.31395  SlogP: 2.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109222  Sterimol/B1: 2.52133  Sterimol/B2: 5.22611  Sterimol/B3: 5.2942
  Sterimol/B4: 5.89097  Sterimol/L: 16.9798 
 
 Surface and Volume Properties
  Accessible surface: 610.448  Positive charged surface: 431.805  Negative charged surface: 178.644  Volume: 355.125
  Hydrophobic surface: 403.981  Hydrophilic surface: 206.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.