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ASINEX-ZINC04968277

 MMsINC code: MMs00417173
Type: Tautomer
Formula: C20H28F3N5
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.473 g/mol  logS: -4.20996  SlogP: 5.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16389  Sterimol/B1: 2.64486  Sterimol/B2: 4.12762  Sterimol/B3: 5.79133
  Sterimol/B4: 9.58971  Sterimol/L: 14.4693 
 
 Surface and Volume Properties
  Accessible surface: 610.098  Positive charged surface: 331.812  Negative charged surface: 245.566  Volume: 366.625
  Hydrophobic surface: 418.78  Hydrophilic surface: 191.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00417172
ASINEX-ZINC04968277