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ASINEX-ZINC04856529

 MMsINC code: MMs00385270
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CCC)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C23H29FN6O/c1-3-6-22(29-15-13-28(14-16-29)21-8-5-4-7-20(21)24)23-25-26-27-30(23)17-18-9-11-19(31-2)12-10-18/h4-5,7-12,22H,3,6,13-17H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.96079  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205771  Sterimol/B1: 1.99889  Sterimol/B2: 2.52387  Sterimol/B3: 7.16479
  Sterimol/B4: 12.4587  Sterimol/L: 15.229 
 
 Surface and Volume Properties
  Accessible surface: 689.47  Positive charged surface: 438.554  Negative charged surface: 218.205  Volume: 413
  Hydrophobic surface: 608.535  Hydrophilic surface: 80.935
 
 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


MMs00385271
ASINEX-ZINC04856529