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ASINEX-ZINC04873554

 MMsINC code: MMs00391263
Type: Neutral
Formula: C18H25FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)CCC
InChI:   InChI=1/C18H25FN6O/c1-2-3-16(24-10-8-14(9-11-24)17(20)26)18-21-22-23-25(18)12-13-4-6-15(19)7-5-13/h4-7,14,16H,2-3,8-12H2,1H3,(H2,20,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -2.62724  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217317  Sterimol/B1: 2.1865  Sterimol/B2: 3.01792  Sterimol/B3: 6.39376
  Sterimol/B4: 9.65628  Sterimol/L: 13.9893 
 
 Surface and Volume Properties
  Accessible surface: 584.598  Positive charged surface: 354.892  Negative charged surface: 196.331  Volume: 342.5
  Hydrophobic surface: 425.565  Hydrophilic surface: 159.033
 
 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


MMs00391264
ASINEX-ZINC04873554