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ASINEX-ZINC04850248

 MMsINC code: MMs00381438
Type: Neutral
Formula: C18H25FN6O
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25FN6O/c1-18(2,3)25-17(21-22-23-25)15(13-6-4-5-7-14(13)19)24-10-8-12(9-11-24)16(20)26/h4-7,12,15H,8-11H2,1-3H3,(H2,20,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0133 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: 0.194115  Sterimol/B1: 3.19669  Sterimol/B2: 4.8174  Sterimol/B3: 5.6052
  Sterimol/B4: 6.54154  Sterimol/L: 15.1081 
 
 Surface and Volume Properties
  Accessible surface: 569.243  Positive charged surface: 343.82  Negative charged surface: 192.092  Volume: 338.25
  Hydrophobic surface: 399.081  Hydrophilic surface: 170.162
 
 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


MMs00381439
ASINEX-ZINC04850248