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ASINEX-ZINC04926092

 MMsINC code: MMs00404654
Type: Neutral
Formula: C23H27FN7+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1ccc(cc1)C#N)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H26FN7/c1-23(2,3)31-22(26-27-28-31)21(18-10-8-17(16-25)9-11-18)30-14-12-29(13-15-30)20-7-5-4-6-19(20)24/h4-11,21H,12-15H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -4.17438  SlogP: 2.34038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109562  Sterimol/B1: 2.3708  Sterimol/B2: 3.97939  Sterimol/B3: 4.84253
  Sterimol/B4: 11.4776  Sterimol/L: 16.6986 
 
 Surface and Volume Properties
  Accessible surface: 685.161  Positive charged surface: 406.946  Negative charged surface: 245.045  Volume: 414.75
  Hydrophobic surface: 520.997  Hydrophilic surface: 164.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs00404655
ASINEX-ZINC04926092