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PUBCHEM-ZINC06382309

 MMsINC code: MMs03697058
Type: Neutral
Formula: C19H24INO
SMILES:   Ic1ccc(cc1)C(OCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C19H24INO/c1-3-21(4-2)14-15-22-19(16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,19H,3-4,14-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.311 g/mol  logS: -4.81281  SlogP: 4.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180835  Sterimol/B1: 2.50456  Sterimol/B2: 4.09685  Sterimol/B3: 5.6119
  Sterimol/B4: 9.15788  Sterimol/L: 13.2235 
 
 Surface and Volume Properties
  Accessible surface: 624.105  Positive charged surface: 355.63  Negative charged surface: 268.475  Volume: 345.5
  Hydrophobic surface: 581.462  Hydrophilic surface: 42.643
 
 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


MMs03697059
PUBCHEM-ZINC06382309