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PUBCHEM-ZINC03676637

 MMsINC code: MMs03038912
Type: Neutral
Formula: C20H22IN3O
SMILES:   Ic1c([nH]nc1N)-c1cc(ccc1OCc1ccccc1)C(C)(C)C
InChI:   InChI=1/C20H22IN3O/c1-20(2,3)14-9-10-16(25-12-13-7-5-4-6-8-13)15(11-14)18-17(21)19(22)24-23-18/h4-11H,12H2,1-3H3,(H3,22,23,24)

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Potential Energy
Epot(MMFF94)=87.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.32 g/mol  logS: -7.07762  SlogP: 5.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938271  Sterimol/B1: 2.15451  Sterimol/B2: 3.99191  Sterimol/B3: 4.52116
  Sterimol/B4: 8.71323  Sterimol/L: 16.2046 
 
 Surface and Volume Properties
  Accessible surface: 634.745  Positive charged surface: 369.241  Negative charged surface: 265.505  Volume: 360.375
  Hydrophobic surface: 447.545  Hydrophilic surface: 187.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.