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


COMGENEX-ZINC06771747

 MMsINC code: MMs01204743
Type: Neutral
Formula: C22H26F2N4O2
SMILES:   Fc1cc(F)ccc1C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)C)C1CC1
InChI:   InChI=1/C22H26F2N4O2/c1-14(2)25-22(30)28(16-6-7-16)13-20(29)27-11-10-26-9-3-4-19(26)21(27)17-8-5-15(23)12-18(17)24/h3-5,8-9,12,14,16,21H,6-7,10-11,13H2,1-2H3,(H,25,30)/t21-/m1/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)=77.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.472 g/mol  logS: -3.53647  SlogP: 3.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23172  Sterimol/B1: 3.00982  Sterimol/B2: 5.75454  Sterimol/B3: 5.8127
  Sterimol/B4: 6.21141  Sterimol/L: 15.7433 
 
 Surface and Volume Properties
  Accessible surface: 648.363  Positive charged surface: 402.159  Negative charged surface: 246.205  Volume: 389.5
  Hydrophobic surface: 514.131  Hydrophilic surface: 134.232
 
 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.