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ASINEX-ZINC00865983

 MMsINC code: MMs00199571
Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H23F3N4O/c21-20(22,23)17-11-16(13-7-3-1-4-8-13)26-18-15(12-24-27(17)18)19(28)25-14-9-5-2-6-10-14/h1,3-4,7-8,12,14,16-17,26H,2,5-6,9-11H2,(H,25,28)/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -4.64142  SlogP: 5.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910711  Sterimol/B1: 2.34309  Sterimol/B2: 3.28521  Sterimol/B3: 4.81958
  Sterimol/B4: 8.61459  Sterimol/L: 16.5179 
 
 Surface and Volume Properties
  Accessible surface: 620.286  Positive charged surface: 371.536  Negative charged surface: 248.75  Volume: 350.5
  Hydrophobic surface: 468.361  Hydrophilic surface: 151.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.