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ASINEX-ZINC04856514

 MMsINC code: MMs00385256
Type: Neutral
Formula: C22H27FN6O
SMILES:   Fc1ccc(N2CCN(CC2)C(CC)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H27FN6O/c1-3-21(28-14-12-27(13-15-28)19-8-6-18(23)7-9-19)22-24-25-26-29(22)16-17-4-10-20(30-2)11-5-17/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=175.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -3.44557  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622611  Sterimol/B1: 2.35414  Sterimol/B2: 3.34276  Sterimol/B3: 4.38082
  Sterimol/B4: 7.45905  Sterimol/L: 20.6159 
 
 Surface and Volume Properties
  Accessible surface: 665.131  Positive charged surface: 414.063  Negative charged surface: 218.201  Volume: 390.25
  Hydrophobic surface: 587.266  Hydrophilic surface: 77.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00385257
ASINEX-ZINC04856514