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


ENAMINE-ZINC03464549

 MMsINC code: MMs01458896
Type: Neutral
Formula: C21H21F2N3O4
SMILES:   FC(F)Oc1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C21H21F2N3O4/c1-13-3-5-14(6-4-13)11-24-17(27)12-26-18(28)21(2,25-20(26)29)15-7-9-16(10-8-15)30-19(22)23/h3-10,19H,11-12H2,1-2H3,(H,24,27)(H,25,29)/t21-/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)=68.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.412 g/mol  logS: -4.67824  SlogP: 3.67762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404502  Sterimol/B1: 3.29957  Sterimol/B2: 3.54945  Sterimol/B3: 4.54093
  Sterimol/B4: 5.82945  Sterimol/L: 21.3115 
 
 Surface and Volume Properties
  Accessible surface: 689.38  Positive charged surface: 385.843  Negative charged surface: 303.537  Volume: 370.5
  Hydrophobic surface: 449.289  Hydrophilic surface: 240.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.