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ASINEX-ZINC04953077

 MMsINC code: MMs00412052
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)NC(C)C
InChI:   InChI=1/C18H21F3N4O/c1-10(2)22-17(26)14-9-16-23-13(12-6-4-11(3)5-7-12)8-15(18(19,20)21)25(16)24-14/h4-7,9-10,13,15,23H,8H2,1-3H3,(H,22,26)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -4.45154  SlogP: 4.60092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437818  Sterimol/B1: 2.9649  Sterimol/B2: 3.03787  Sterimol/B3: 4.23366
  Sterimol/B4: 6.63725  Sterimol/L: 19.1547 
 
 Surface and Volume Properties
  Accessible surface: 623.196  Positive charged surface: 346.794  Negative charged surface: 276.402  Volume: 331.625
  Hydrophobic surface: 416.593  Hydrophilic surface: 206.603
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.