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PUBCHEM-ZINC02981066

 MMsINC code: MMs02973275
Type: Neutral
Formula: C12H19IN2O2
SMILES:   Ic1ccc(OCCOCCNCCN)cc1
InChI:   InChI=1/C12H19IN2O2/c13-11-1-3-12(4-2-11)17-10-9-16-8-7-15-6-5-14/h1-4,15H,5-10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.2 g/mol  logS: -2.02772  SlogP: 1.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859696  Sterimol/B1: 2.45332  Sterimol/B2: 4.73551  Sterimol/B3: 4.93445
  Sterimol/B4: 5.06381  Sterimol/L: 17.1809 
 
 Surface and Volume Properties
  Accessible surface: 570.521  Positive charged surface: 382.574  Negative charged surface: 187.947  Volume: 270.75
  Hydrophobic surface: 481.387  Hydrophilic surface: 89.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02973276
PUBCHEM-ZINC02981066