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


COMGENEX-ZINC04461876

 MMsINC code: MMs01140959
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1C1=NOC(C1)CN(Cc1ccccc1)C(=O)N(C)C
InChI:   InChI=1/C20H22FN3O2/c1-23(2)20(25)24(13-15-8-4-3-5-9-15)14-16-12-19(22-26-16)17-10-6-7-11-18(17)21/h3-11,16H,12-14H2,1-2H3/t16-/m1/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)=147.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -3.81279  SlogP: 3.7689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576789  Sterimol/B1: 2.01099  Sterimol/B2: 3.46613  Sterimol/B3: 4.23318
  Sterimol/B4: 8.53173  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 604.382  Positive charged surface: 390.561  Negative charged surface: 213.821  Volume: 341.75
  Hydrophobic surface: 553.235  Hydrophilic surface: 51.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.