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ASINEX-ZINC04849732

 MMsINC code: MMs00380268
Type: Neutral
Formula: C20H27FN6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-16-8-6-14(7-9-16)18(26-12-10-15(11-13-26)19(22)28)20-23-24-25-27(20)17-4-2-1-3-5-17/h6-9,15,17-18H,1-5,10-13H2,(H2,22,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -3.05418  SlogP: 2.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119878  Sterimol/B1: 2.5624  Sterimol/B2: 5.00152  Sterimol/B3: 6.00935
  Sterimol/B4: 7.85069  Sterimol/L: 15.3287 
 
 Surface and Volume Properties
  Accessible surface: 620.54  Positive charged surface: 393.516  Negative charged surface: 194.382  Volume: 363.5
  Hydrophobic surface: 494.771  Hydrophilic surface: 125.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00380269
ASINEX-ZINC04849732