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ASINEX-ZINC00918185

 MMsINC code: MMs00219729
Type: Neutral
Formula: C20H21F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)N1C(CC(CC1C)C)C
InChI:   InChI=1/C20H21F3N4O2/c1-11-7-12(2)26(13(3)8-11)19(28)15-10-18-24-14(16-5-4-6-29-16)9-17(20(21,22)23)27(18)25-15/h4-6,9-13H,7-8H2,1-3H3/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.408 g/mol  logS: -5.92135  SlogP: 5.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049988  Sterimol/B1: 2.45636  Sterimol/B2: 3.95899  Sterimol/B3: 5.44818
  Sterimol/B4: 6.09463  Sterimol/L: 18.4779 
 
 Surface and Volume Properties
  Accessible surface: 620.088  Positive charged surface: 327.109  Negative charged surface: 292.98  Volume: 353.75
  Hydrophobic surface: 431.768  Hydrophilic surface: 188.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.