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PUBCHEM-ZINC02795669

 MMsINC code: MMs02928823
Type: Neutral
Formula: C16H18F2N4O2
SMILES:   Fc1cccc(F)c1C(=O)Nc1cn(nc1C(=O)NCCC)CC
InChI:   InChI=1/C16H18F2N4O2/c1-3-8-19-16(24)14-12(9-22(4-2)21-14)20-15(23)13-10(17)6-5-7-11(13)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,24)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.342 g/mol  logS: -3.43012  SlogP: 2.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060845  Sterimol/B1: 2.09766  Sterimol/B2: 3.77667  Sterimol/B3: 3.96371
  Sterimol/B4: 10.5423  Sterimol/L: 16.5304 
 
 Surface and Volume Properties
  Accessible surface: 605.703  Positive charged surface: 373.121  Negative charged surface: 232.581  Volume: 302.25
  Hydrophobic surface: 458.991  Hydrophilic surface: 146.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.