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ASINEX-ZINC01330467

 MMsINC code: MMs00237263
Type: Neutral
Formula: C21H25FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C21H24FN5/c1-16-11-13-26(14-12-16)20(18-5-3-2-4-6-18)21-23-24-25-27(21)15-17-7-9-19(22)10-8-17/h2-10,16,20H,11-15H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.464 g/mol  logS: -4.0085  SlogP: 2.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288065  Sterimol/B1: 4.28163  Sterimol/B2: 4.63229  Sterimol/B3: 6.00497
  Sterimol/B4: 8.64078  Sterimol/L: 12.9676 
 
 Surface and Volume Properties
  Accessible surface: 607.555  Positive charged surface: 362.427  Negative charged surface: 211.378  Volume: 366.25
  Hydrophobic surface: 538.391  Hydrophilic surface: 69.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00237264
ASINEX-ZINC01330467