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ASINEX-ZINC04873599

 MMsINC code: MMs00391277
Type: Neutral
Formula: C18H25FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)C(C)C
InChI:   InChI=1/C18H25FN6O/c1-12(2)16(24-9-7-14(8-10-24)17(20)26)18-21-22-23-25(18)11-13-3-5-15(19)6-4-13/h3-6,12,14,16H,7-11H2,1-2H3,(H2,20,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -2.31379  SlogP: 2.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19948  Sterimol/B1: 2.22716  Sterimol/B2: 3.08736  Sterimol/B3: 6.84642
  Sterimol/B4: 9.13856  Sterimol/L: 13.9698 
 
 Surface and Volume Properties
  Accessible surface: 572.068  Positive charged surface: 335.623  Negative charged surface: 202.749  Volume: 340.75
  Hydrophobic surface: 401.814  Hydrophilic surface: 170.254
 
 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


MMs00391278
ASINEX-ZINC04873599