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PUBCHEM-ZINC03600653

 MMsINC code: MMs03018791
Type: Neutral
Formula: C20H28F3N3
SMILES:   FC(F)(F)c1cc2c3c(n(c2cc1)CCN(C)C)CC(NC3(C)C)(C)C
InChI:   InChI=1/C20H28F3N3/c1-18(2)12-16-17(19(3,4)24-18)14-11-13(20(21,22)23)7-8-15(14)26(16)10-9-25(5)6/h7-8,11,24H,9-10,12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.459 g/mol  logS: -3.90936  SlogP: 5.27047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131833  Sterimol/B1: 1.99895  Sterimol/B2: 3.41614  Sterimol/B3: 3.92402
  Sterimol/B4: 11.5976  Sterimol/L: 13.7129 
 
 Surface and Volume Properties
  Accessible surface: 599.072  Positive charged surface: 382.216  Negative charged surface: 213.525  Volume: 355.5
  Hydrophobic surface: 412.969  Hydrophilic surface: 186.103
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03018792
PUBCHEM-ZINC03600653