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ASINEX-ZINC00824729

 MMsINC code: MMs00182414
Type: Neutral
Formula: C24H24N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1cc(ccc1)C)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16-7-6-8-17(13-16)14-18(24-27-21-11-4-5-12-22(21)28-24)15-23-25-19-9-2-3-10-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.88139  SlogP: 4.15476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107937  Sterimol/B1: 2.19524  Sterimol/B2: 3.30387  Sterimol/B3: 4.90009
  Sterimol/B4: 10.2983  Sterimol/L: 17.6366 
 
 Surface and Volume Properties
  Accessible surface: 670.581  Positive charged surface: 435.168  Negative charged surface: 235.413  Volume: 377.5
  Hydrophobic surface: 567.045  Hydrophilic surface: 103.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00182415
ASINEX-ZINC00824729