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NCID-ZINC01606163

 MMsINC code: MMs02258181
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2823 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: 0.151342  Sterimol/B1: 2.53147  Sterimol/B2: 3.6658  Sterimol/B3: 4.08338
  Sterimol/B4: 8.60223  Sterimol/L: 12.8843 
 
 Surface and Volume Properties
  Accessible surface: 510.411  Positive charged surface: 265.448  Negative charged surface: 240.78  Volume: 276.125
  Hydrophobic surface: 350.364  Hydrophilic surface: 160.047
 
 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


MMs02258182
NCID-ZINC01606163