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


ENAMINE-ZINC04514340

 MMsINC code: MMs01544622
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)N(Cc2ccccc2C)C)C1=O)CC
InChI:   InChI=1/C22H24FN3O3/c1-4-22(17-9-11-18(23)12-10-17)20(28)26(21(29)24-22)14-19(27)25(3)13-16-8-6-5-7-15(16)2/h5-12H,4,13-14H2,1-3H3,(H,24,29)/t22-/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)=71.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.93475  SlogP: 3.52772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965142  Sterimol/B1: 2.57547  Sterimol/B2: 3.74538  Sterimol/B3: 4.90436
  Sterimol/B4: 7.00535  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 647.595  Positive charged surface: 381.269  Negative charged surface: 266.325  Volume: 374.625
  Hydrophobic surface: 532.568  Hydrophilic surface: 115.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.