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PUBCHEM-ZINC04865786

 MMsINC code: MMs03179646
Type: Neutral
Formula: C18H18F3N3O2
SMILES:   FC(F)(F)c1ccc(Oc2ccc(N3CCN(CC3)C(=O)C)cc2)nc1
InChI:   InChI=1/C18H18F3N3O2/c1-13(25)23-8-10-24(11-9-23)15-3-5-16(6-4-15)26-17-7-2-14(12-22-17)18(19,20)21/h2-7,12H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.355 g/mol  logS: -3.42745  SlogP: 3.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524969  Sterimol/B1: 2.40031  Sterimol/B2: 3.01214  Sterimol/B3: 4.23859
  Sterimol/B4: 6.54925  Sterimol/L: 17.494 
 
 Surface and Volume Properties
  Accessible surface: 590.753  Positive charged surface: 343.528  Negative charged surface: 247.225  Volume: 319.375
  Hydrophobic surface: 428.694  Hydrophilic surface: 162.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.