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IFLAB-ZINC00075437

 MMsINC code: MMs01973082
Type: Neutral
Formula: C14H18F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)C)c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C14H18F3N3O/c1-10(21)18-12-9-11(14(15,16)17)3-4-13(12)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.312 g/mol  logS: -2.62502  SlogP: 2.7271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976337  Sterimol/B1: 2.06452  Sterimol/B2: 3.58096  Sterimol/B3: 3.61469
  Sterimol/B4: 8.98901  Sterimol/L: 13.8966 
 
 Surface and Volume Properties
  Accessible surface: 518.055  Positive charged surface: 333.334  Negative charged surface: 184.72  Volume: 267.5
  Hydrophobic surface: 360.57  Hydrophilic surface: 157.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01973083
IFLAB-ZINC00075437