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


PUBCHEM-ZINC05835026

 MMsINC code: MMs03407545
Type: Neutral
Formula: C21H26FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(CC1)CNC(C)C
InChI:   InChI=1/C21H26FN3O3/c1-12(2)23-9-13-5-6-24(10-13)19-8-18-15(7-17(19)22)20(26)16(21(27)28)11-25(18)14-3-4-14/h7-8,11-14,23H,3-6,9-10H2,1-2H3,(H,27,28)/t13-/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)=145.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.455 g/mol  logS: -3.66711  SlogP: 2.7836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588995  Sterimol/B1: 3.06751  Sterimol/B2: 4.14092  Sterimol/B3: 4.61695
  Sterimol/B4: 6.97637  Sterimol/L: 18.8699 
 
 Surface and Volume Properties
  Accessible surface: 667.96  Positive charged surface: 444.341  Negative charged surface: 223.619  Volume: 368.25
  Hydrophobic surface: 431.817  Hydrophilic surface: 236.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.