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


ASINEX-ZINC04411234

 MMsINC code: MMs00333451
Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H23F3N4O/c1-13-9-14(2)26-19(25-13)27-8-4-6-16(12-27)18(28)24-11-15-5-3-7-17(10-15)20(21,22)23/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,24,28)/t16-/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)=75.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -4.74955  SlogP: 4.22294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733811  Sterimol/B1: 2.20759  Sterimol/B2: 2.35571  Sterimol/B3: 5.14202
  Sterimol/B4: 9.5196  Sterimol/L: 16.0945 
 
 Surface and Volume Properties
  Accessible surface: 666.756  Positive charged surface: 405.296  Negative charged surface: 261.46  Volume: 357.375
  Hydrophobic surface: 503.016  Hydrophilic surface: 163.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.