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PUBCHEM-ZINC06828426

 MMsINC code: MMs03870688
Type: Neutral
Formula: C18H22F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)C12CC3CC(C1)CC(C2)C3)C#N
InChI:   InChI=1/C18H22F2N4/c19-16(20)14-4-15(23-17-13(8-21)9-22-24(14)17)18-5-10-1-11(6-18)3-12(2-10)7-18/h9-12,14-16,23H,1-7H2/t10-,11+,12-,14-,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=122.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.398 g/mol  logS: -4.77002  SlogP: 4.47698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154458  Sterimol/B1: 3.71238  Sterimol/B2: 3.92918  Sterimol/B3: 5.08959
  Sterimol/B4: 6.06644  Sterimol/L: 13.4849 
 
 Surface and Volume Properties
  Accessible surface: 515.828  Positive charged surface: 352.554  Negative charged surface: 163.273  Volume: 301.25
  Hydrophobic surface: 359.107  Hydrophilic surface: 156.721
 
 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.