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


COMGENEX-ZINC06872560

 MMsINC code: MMs01219458
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NCC
InChI:   InChI=1/C20H22FN3O2/c1-2-22-20(25)24(13-15-7-6-10-17(21)11-15)14-18-12-19(23-26-18)16-8-4-3-5-9-16/h3-11,18H,2,12-14H2,1H3,(H,22,25)/t18-/m0/s1

Download   format file 
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)=45.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.24599  SlogP: 3.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746914  Sterimol/B1: 2.44954  Sterimol/B2: 2.98673  Sterimol/B3: 4.27744
  Sterimol/B4: 10.3706  Sterimol/L: 18.0711 
 
 Surface and Volume Properties
  Accessible surface: 626.838  Positive charged surface: 377.282  Negative charged surface: 249.556  Volume: 346.125
  Hydrophobic surface: 537.153  Hydrophilic surface: 89.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.