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


COMGENEX-ZINC06706204

 MMsINC code: MMs01189345
Type: Neutral
Formula: C23H21FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1occc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H21FN2O2/c1-26-15-21(19-9-2-3-10-22(19)26)20(16-6-4-7-17(24)12-16)13-23(27)25-14-18-8-5-11-28-18/h2-12,15,20H,13-14H2,1H3,(H,25,27)/t20-/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)=69.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.431 g/mol  logS: -5.11522  SlogP: 5.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165666  Sterimol/B1: 2.07294  Sterimol/B2: 4.19813  Sterimol/B3: 7.57722
  Sterimol/B4: 7.65288  Sterimol/L: 17.1987 
 
 Surface and Volume Properties
  Accessible surface: 661.139  Positive charged surface: 382.14  Negative charged surface: 274.224  Volume: 365
  Hydrophobic surface: 599.67  Hydrophilic surface: 61.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.