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PUBCHEM-ZINC03697393

 MMsINC code: MMs03047005
Type: Neutral
Formula: C20H25F3N4
SMILES:   FC(F)(F)c1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)cc1
InChI:   InChI=1/C20H25F3N4/c1-26-12-4-5-14(13-26)18-17-6-2-3-11-24-19(17)27(25-18)16-9-7-15(8-10-16)20(21,22)23/h7-10,14,24H,2-6,11-13H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.442 g/mol  logS: -3.80325  SlogP: 4.75997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112797  Sterimol/B1: 2.37908  Sterimol/B2: 3.44188  Sterimol/B3: 6.0232
  Sterimol/B4: 8.36612  Sterimol/L: 16.1793 
 
 Surface and Volume Properties
  Accessible surface: 624  Positive charged surface: 416.673  Negative charged surface: 207.326  Volume: 349.5
  Hydrophobic surface: 493.13  Hydrophilic surface: 130.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03047006
PUBCHEM-ZINC03697393