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PUBCHEM-ZINC03012830

 MMsINC code: MMs02979641
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)NC(C)C
InChI:   InChI=1/C18H21F3N4O/c1-10(2)23-17(26)13-9-22-25-15(18(19,20)21)8-14(24-16(13)25)12-6-4-11(3)5-7-12/h4-7,9-10,14-15,24H,8H2,1-3H3,(H,23,26)/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -4.29862  SlogP: 4.60092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119702  Sterimol/B1: 2.22396  Sterimol/B2: 3.11919  Sterimol/B3: 5.14065
  Sterimol/B4: 9.66511  Sterimol/L: 15.1164 
 
 Surface and Volume Properties
  Accessible surface: 595.229  Positive charged surface: 347.123  Negative charged surface: 248.106  Volume: 327.875
  Hydrophobic surface: 399.278  Hydrophilic surface: 195.951
 
 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.