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MAYBRIDGE-ZINC01031876

 MMsINC code: MMs02149671
Type: Neutral
Formula: C21H21F3N4O2
SMILES:   FC(F)(F)c1cc(-n2nc(C)c(C(=O)N3CCCCC3)c2-c2noc(c2)C)ccc1
InChI:   InChI=1/C21H21F3N4O2/c1-13-11-17(26-30-13)19-18(20(29)27-9-4-3-5-10-27)14(2)25-28(19)16-8-6-7-15(12-16)21(22,23)24/h6-8,11-12H,3-5,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.419 g/mol  logS: -5.02674  SlogP: 5.10054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114267  Sterimol/B1: 2.35174  Sterimol/B2: 3.59902  Sterimol/B3: 4.73075
  Sterimol/B4: 9.92632  Sterimol/L: 16.0358 
 
 Surface and Volume Properties
  Accessible surface: 638.636  Positive charged surface: 327.349  Negative charged surface: 311.287  Volume: 366.875
  Hydrophobic surface: 484.363  Hydrophilic surface: 154.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.