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PUBCHEM-ZINC03694769

 MMsINC code: MMs03045429
Type: Neutral
Formula: C21H27F3N4
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCCCNc23)C2CCCN(C2)CC)ccc1
InChI:   InChI=1/C21H27F3N4/c1-2-27-12-6-7-15(14-27)19-18-10-3-4-11-25-20(18)28(26-19)17-9-5-8-16(13-17)21(22,23)24/h5,8-9,13,15,25H,2-4,6-7,10-12,14H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.469 g/mol  logS: -4.13046  SlogP: 5.15007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126211  Sterimol/B1: 2.52053  Sterimol/B2: 5.71354  Sterimol/B3: 5.79513
  Sterimol/B4: 7.35602  Sterimol/L: 15.6921 
 
 Surface and Volume Properties
  Accessible surface: 647.989  Positive charged surface: 416.057  Negative charged surface: 231.932  Volume: 369
  Hydrophobic surface: 492.117  Hydrophilic surface: 155.872
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03045430
PUBCHEM-ZINC03694769