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


COMGENEX-ZINC06773866

 MMsINC code: MMs01205833
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)C)C1CC1
InChI:   InChI=1/C22H27FN4O2/c1-15(2)24-22(29)27(16-9-10-16)14-20(28)26-13-12-25-11-5-8-19(25)21(26)17-6-3-4-7-18(17)23/h3-8,11,15-16,21H,9-10,12-14H2,1-2H3,(H,24,29)/t21-/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)=63.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -3.24149  SlogP: 3.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119254  Sterimol/B1: 3.6688  Sterimol/B2: 4.42208  Sterimol/B3: 5.07829
  Sterimol/B4: 6.21848  Sterimol/L: 16.6342 
 
 Surface and Volume Properties
  Accessible surface: 652.873  Positive charged surface: 426.393  Negative charged surface: 226.48  Volume: 388.375
  Hydrophobic surface: 513.499  Hydrophilic surface: 139.374
 
 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.