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PUBCHEM-ZINC01999752

 MMsINC code: MMs02842103
Type: Neutral
Formula: C17H20INO
SMILES:   Ic1ccc(cc1)C(OCCN(C)C)c1ccccc1
InChI:   InChI=1/C17H20INO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.257 g/mol  logS: -4.15839  SlogP: 4.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200477  Sterimol/B1: 4.0009  Sterimol/B2: 4.043  Sterimol/B3: 5.82512
  Sterimol/B4: 6.01504  Sterimol/L: 14.7386 
 
 Surface and Volume Properties
  Accessible surface: 567.059  Positive charged surface: 345.987  Negative charged surface: 221.072  Volume: 312.5
  Hydrophobic surface: 567.059  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02842104
PUBCHEM-ZINC01999752