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APOLLO-ZINC03880971

 MMsINC code: MMs00056237
Type: Neutral
Formula: C22H18IN2+
SMILES:   Ic1[nH+]ccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17IN2/c23-21-24-16-17-25(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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.304 g/mol  logS: -6.75568  SlogP: 5.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.702157  Sterimol/B1: 2.75277  Sterimol/B2: 3.49103  Sterimol/B3: 7.3835
  Sterimol/B4: 9.07294  Sterimol/L: 12.0442 
 
 Surface and Volume Properties
  Accessible surface: 576.331  Positive charged surface: 337.457  Negative charged surface: 238.874  Volume: 358.75
  Hydrophobic surface: 514.512  Hydrophilic surface: 61.819
 
 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


MMs00056238
APOLLO-ZINC03880971