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ASINEX-ZINC00801889

MMsINC code: MMs00170621

Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H23F3N4O/c1-13-10-14(2)26-19(25-13)27-8-6-16(7-9-27)18(28)24-12-15-4-3-5-17(11-15)20(21,22)23/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -4.74955  SlogP: 4.22294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616067  Sterimol/B1: 2.70384  Sterimol/B2: 3.45303  Sterimol/B3: 5.15185
  Sterimol/B4: 6.99136  Sterimol/L: 19.0038 
 
 Surface and Volume Properties
  Accessible surface: 668.767  Positive charged surface: 406.626  Negative charged surface: 262.141  Volume: 359.5
  Hydrophobic surface: 498.368  Hydrophilic surface: 170.399
 
 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

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Ions/Tautomers related molecules: no related molecules available.