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


IFLAB-ZINC04568853

 MMsINC code: MMs02059464
Type: Neutral
Formula: C21H23F2N3O3
SMILES:   Fc1cccc(F)c1C(=O)NCC(N1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H23F2N3O3/c1-25-7-9-26(10-8-25)17(14-5-6-18-19(11-14)29-13-28-18)12-24-21(27)20-15(22)3-2-4-16(20)23/h2-6,11,17H,7-10,12-13H2,1H3,(H,24,27)/t17-/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)=115.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.429 g/mol  logS: -3.78859  SlogP: 2.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717169  Sterimol/B1: 3.10093  Sterimol/B2: 3.8104  Sterimol/B3: 4.0027
  Sterimol/B4: 8.61655  Sterimol/L: 17.4374 
 
 Surface and Volume Properties
  Accessible surface: 646.284  Positive charged surface: 444.997  Negative charged surface: 201.287  Volume: 365.875
  Hydrophobic surface: 555.82  Hydrophilic surface: 90.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02059465
IFLAB-ZINC04568853