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ASINEX-ZINC04968346

 MMsINC code: MMs00417284
Type: Neutral
Formula: C21H21FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(O)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C21H21FN6O/c22-18-6-4-15(5-7-18)14-28-21(24-25-26-28)20(27-10-8-19(29)9-11-27)17-3-1-2-16(12-17)13-23/h1-7,12,19-20,29H,8-11,14H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.438 g/mol  logS: -3.46429  SlogP: 2.64018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197698  Sterimol/B1: 4.48717  Sterimol/B2: 5.32495  Sterimol/B3: 5.32627
  Sterimol/B4: 8.13726  Sterimol/L: 14.6322 
 
 Surface and Volume Properties
  Accessible surface: 620.853  Positive charged surface: 331.882  Negative charged surface: 256.047  Volume: 366
  Hydrophobic surface: 450.66  Hydrophilic surface: 170.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00417285
ASINEX-ZINC04968346