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ASINEX-ZINC00647052

 MMsINC code: MMs00145025
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)16-11-15(13-7-3-1-4-8-13)24-17-14(12-23-26(16)17)18(27)25-9-5-2-6-10-25/h1,3-4,7-8,12,15-16,24H,2,5-6,9-11H2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -3.81844  SlogP: 4.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156071  Sterimol/B1: 2.37722  Sterimol/B2: 3.17016  Sterimol/B3: 4.84188
  Sterimol/B4: 8.48445  Sterimol/L: 13.7173 
 
 Surface and Volume Properties
  Accessible surface: 553.024  Positive charged surface: 322.449  Negative charged surface: 230.575  Volume: 331.75
  Hydrophobic surface: 403.486  Hydrophilic surface: 149.538
 
 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.