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PUBCHEM-ZINC02559952

 MMsINC code: MMs02901025
Type: Neutral
Formula: C16H20IN3O2
SMILES:   Ic1c2c([nH]c1C#N)cccc2OCC(O)CNC(C)(C)C
InChI:   InChI=1/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.259 g/mol  logS: -3.76656  SlogP: 2.77198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395822  Sterimol/B1: 2.35744  Sterimol/B2: 4.49409  Sterimol/B3: 4.88783
  Sterimol/B4: 6.23074  Sterimol/L: 17.3011 
 
 Surface and Volume Properties
  Accessible surface: 589.036  Positive charged surface: 325.193  Negative charged surface: 258.499  Volume: 320.875
  Hydrophobic surface: 389.965  Hydrophilic surface: 199.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02901026
PUBCHEM-ZINC02559952