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ASINEX-ZINC04968277

 MMsINC code: MMs00417172
Type: Neutral
Formula: C20H29F3N5+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCC(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/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.481 g/mol  logS: -4.18557  SlogP: 3.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144188  Sterimol/B1: 3.14887  Sterimol/B2: 3.15101  Sterimol/B3: 5.36006
  Sterimol/B4: 9.83042  Sterimol/L: 15.6612 
 
 Surface and Volume Properties
  Accessible surface: 632.741  Positive charged surface: 362.41  Negative charged surface: 237.035  Volume: 378.625
  Hydrophobic surface: 437.404  Hydrophilic surface: 195.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00417173
ASINEX-ZINC04968277