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


ASINEX-ZINC04388869

 MMsINC code: MMs00332416
Type: Neutral
Formula: C20H25FN4O
SMILES:   Fc1cc(ccc1)CCNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H25FN4O/c1-14-11-15(2)24-20(23-14)25-10-4-6-17(13-25)19(26)22-9-8-16-5-3-7-18(21)12-16/h3,5,7,11-12,17H,4,6,8-10,13H2,1-2H3,(H,22,26)/t17-/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)=66.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -4.04945  SlogP: 2.80781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406421  Sterimol/B1: 2.33806  Sterimol/B2: 2.74502  Sterimol/B3: 4.01576
  Sterimol/B4: 9.31891  Sterimol/L: 19.1652 
 
 Surface and Volume Properties
  Accessible surface: 660.666  Positive charged surface: 447.889  Negative charged surface: 212.777  Volume: 353.625
  Hydrophobic surface: 598.568  Hydrophilic surface: 62.098
 
 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.