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PUBCHEM-ZINC03694767

 MMsINC code: MMs03045427
Type: Neutral
Formula: C20H25F3N4
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)ccc1
InChI:   InChI=1/C20H25F3N4/c1-26-11-5-6-14(13-26)18-17-9-2-3-10-24-19(17)27(25-18)16-8-4-7-15(12-16)20(21,22)23/h4,7-8,12,14,24H,2-3,5-6,9-11,13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=148.866 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: 0.124951  Sterimol/B1: 2.4528  Sterimol/B2: 4.67822  Sterimol/B3: 5.94215
  Sterimol/B4: 8.37374  Sterimol/L: 14.723 
 
 Surface and Volume Properties
  Accessible surface: 622.58  Positive charged surface: 411.37  Negative charged surface: 211.21  Volume: 350.125
  Hydrophobic surface: 487.405  Hydrophilic surface: 135.175
 
 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


MMs03045428
PUBCHEM-ZINC03694767