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ASINEX-ZINC04847673

 MMsINC code: MMs00377727
Type: Tautomer
Formula: C19H28FN5
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H28FN5/c1-5-19(3,4)25-18(21-22-23-25)17(15-6-8-16(20)9-7-15)24-12-10-14(2)11-13-24/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)=89.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.466 g/mol  logS: -3.44839  SlogP: 4.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159838  Sterimol/B1: 2.65868  Sterimol/B2: 2.89487  Sterimol/B3: 5.77905
  Sterimol/B4: 9.48688  Sterimol/L: 14.513 
 
 Surface and Volume Properties
  Accessible surface: 573.971  Positive charged surface: 351.848  Negative charged surface: 189.075  Volume: 344.125
  Hydrophobic surface: 484.547  Hydrophilic surface: 89.424
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00377726
ASINEX-ZINC04847673