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ASINEX-ZINC04953113

 MMsINC code: MMs00412066
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CCCC1
InChI:   InChI=1/C19H21F3N4O/c1-12-4-6-13(7-5-12)14-10-16(19(20,21)22)26-17(23-14)11-15(24-26)18(27)25-8-2-3-9-25/h4-7,11,14,16,23H,2-3,8-10H2,1H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -4.24351  SlogP: 4.69872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140227  Sterimol/B1: 2.27496  Sterimol/B2: 3.92139  Sterimol/B3: 5.36022
  Sterimol/B4: 8.22324  Sterimol/L: 16.0503 
 
 Surface and Volume Properties
  Accessible surface: 598.981  Positive charged surface: 363.652  Negative charged surface: 235.33  Volume: 333.375
  Hydrophobic surface: 442.285  Hydrophilic surface: 156.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.