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


ASINEX-ZINC02221524

 MMsINC code: MMs00265676
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCC1
InChI:   InChI=1/C20H21FN4O/c1-24-18-9-8-16(22-20(26)14-4-6-15(21)7-5-14)12-17(18)23-19(24)13-25-10-2-3-11-25/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,26)

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)=79.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.21921  SlogP: 4.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319462  Sterimol/B1: 2.37354  Sterimol/B2: 3.66423  Sterimol/B3: 4.02278
  Sterimol/B4: 6.6279  Sterimol/L: 20.3636 
 
 Surface and Volume Properties
  Accessible surface: 613.852  Positive charged surface: 398.227  Negative charged surface: 215.624  Volume: 336.125
  Hydrophobic surface: 540.597  Hydrophilic surface: 73.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00265677
ASINEX-ZINC02221524