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


PUBCHEM-ZINC05845117

 MMsINC code: MMs03413110
Type: Neutral
Formula: C21H26FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CC(CC1)CNC
InChI:   InChI=1/C21H26FN3O4/c1-3-29-20-17-14(19(26)15(21(27)28)11-25(17)13-4-5-13)8-16(22)18(20)24-7-6-12(10-24)9-23-2/h8,11-13,23H,3-7,9-10H2,1-2H3,(H,27,28)/t12-/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)=198.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.454 g/mol  logS: -3.39028  SlogP: 2.4037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553435  Sterimol/B1: 2.10844  Sterimol/B2: 3.22328  Sterimol/B3: 4.30507
  Sterimol/B4: 9.51191  Sterimol/L: 18.3691 
 
 Surface and Volume Properties
  Accessible surface: 633.339  Positive charged surface: 457.512  Negative charged surface: 175.827  Volume: 373.125
  Hydrophobic surface: 420.941  Hydrophilic surface: 212.398
 
 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.