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NCID-ZINC01606161

 MMsINC code: MMs02258177
Type: Neutral
Formula: C16H16F4N2O
SMILES:   Fc1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F
InChI:   InChI=1/C16H16F4N2O/c17-11-5-3-4-9-10(15(23)12-6-1-2-7-21-12)8-13(16(18,19)20)22-14(9)11/h3-5,8,12,15,21,23H,1-2,6-7H2/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.309 g/mol  logS: -3.76998  SlogP: 3.9752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141494  Sterimol/B1: 2.64394  Sterimol/B2: 2.94213  Sterimol/B3: 4.431
  Sterimol/B4: 8.27551  Sterimol/L: 13.0635 
 
 Surface and Volume Properties
  Accessible surface: 506.374  Positive charged surface: 267.423  Negative charged surface: 235.657  Volume: 274
  Hydrophobic surface: 347.188  Hydrophilic surface: 159.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02258178
NCID-ZINC01606161