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ASINEX-ZINC00865616

 MMsINC code: MMs00199484
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)16-10-14(12-6-2-1-3-7-12)24-17-11-15(25-26(16)17)18(27)23-13-8-4-5-9-13/h1-3,6-7,11,13-14,16,24H,4-5,8-10H2,(H,23,27)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -4.27912  SlogP: 4.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107378  Sterimol/B1: 2.47534  Sterimol/B2: 3.5888  Sterimol/B3: 5.35188
  Sterimol/B4: 8.05663  Sterimol/L: 16.6435 
 
 Surface and Volume Properties
  Accessible surface: 605.63  Positive charged surface: 350.123  Negative charged surface: 255.507  Volume: 335.625
  Hydrophobic surface: 439.333  Hydrophilic surface: 166.297
 
 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.