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ASINEX-ZINC04856543

 MMsINC code: MMs00385284
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(C(C)C)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C23H29FN6O/c1-17(2)22(29-14-12-28(13-15-29)21-7-5-4-6-20(21)24)23-25-26-27-30(23)16-18-8-10-19(31-3)11-9-18/h4-11,17,22H,12-16H2,1-3H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=185.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.64734  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176978  Sterimol/B1: 2.15021  Sterimol/B2: 2.96308  Sterimol/B3: 7.15792
  Sterimol/B4: 11.2139  Sterimol/L: 15.304 
 
 Surface and Volume Properties
  Accessible surface: 673.395  Positive charged surface: 420.011  Negative charged surface: 220.619  Volume: 412.75
  Hydrophobic surface: 584.738  Hydrophilic surface: 88.657
 
 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


MMs00385285
ASINEX-ZINC04856543