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CHEMBRIDGE-ZINC02922782

 MMsINC code: MMs00741589
Type: Tautomer
Formula: C23H18IN3
SMILES:   Ic1cc2c(c3c(c4nc([nH]c24)-c2ccc(N(C)C)cc2)cccc3)cc1
InChI:   InChI=1/C23H18IN3/c1-27(2)16-10-7-14(8-11-16)23-25-21-19-6-4-3-5-17(19)18-12-9-15(24)13-20(18)22(21)26-23/h3-13H,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.322 g/mol  logS: -9.16493  SlogP: 6.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328535  Sterimol/B1: 2.37528  Sterimol/B2: 2.51459  Sterimol/B3: 4.88577
  Sterimol/B4: 9.14169  Sterimol/L: 17.1825 
 
 Surface and Volume Properties
  Accessible surface: 645.067  Positive charged surface: 334.56  Negative charged surface: 289.265  Volume: 371.875
  Hydrophobic surface: 622.324  Hydrophilic surface: 22.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 0
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Parent related molecule:


MMs00741588
CHEMBRIDGE-ZINC02922782