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ASINEX-ZINC04850156

 MMsINC code: MMs00381232
Type: Neutral
Formula: C18H25FN6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25FN6O/c1-18(2,3)25-17(21-22-23-25)15(12-4-6-14(19)7-5-12)24-10-8-13(9-11-24)16(20)26/h4-7,13,15H,8-11H2,1-3H3,(H2,20,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -2.56467  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156667  Sterimol/B1: 2.34931  Sterimol/B2: 2.74753  Sterimol/B3: 5.92856
  Sterimol/B4: 9.71567  Sterimol/L: 14.0605 
 
 Surface and Volume Properties
  Accessible surface: 574.985  Positive charged surface: 343.018  Negative charged surface: 199.547  Volume: 341.75
  Hydrophobic surface: 408.664  Hydrophilic surface: 166.321
 
 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


MMs00381233
ASINEX-ZINC04850156