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APOLLO-ZINC04243215

 MMsINC code: MMs00057029
Type: Neutral
Formula: C22H18IN2+
SMILES:   Ic1[nH+]cn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17IN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1

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Potential Energy
Epot(MMFF94)=96.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.304 g/mol  logS: -6.4652  SlogP: 5.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.716982  Sterimol/B1: 2.93675  Sterimol/B2: 5.32684  Sterimol/B3: 6.04478
  Sterimol/B4: 9.08669  Sterimol/L: 11.4756 
 
 Surface and Volume Properties
  Accessible surface: 604.548  Positive charged surface: 311.296  Negative charged surface: 293.251  Volume: 360.125
  Hydrophobic surface: 558.404  Hydrophilic surface: 46.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00057030
APOLLO-ZINC04243215