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PUBCHEM-ZINC02863709

 MMsINC code: MMs02945717
Type: Neutral
Formula: C20H26INO2
SMILES:   Ic1cc(cc(OCC)c1OCCCC)CNCc1ccccc1
InChI:   InChI=1/C20H26INO2/c1-3-5-11-24-20-18(21)12-17(13-19(20)23-4-2)15-22-14-16-9-7-6-8-10-16/h6-10,12-13,22H,3-5,11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.337 g/mol  logS: -5.35697  SlogP: 5.6914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524084  Sterimol/B1: 3.28471  Sterimol/B2: 4.55951  Sterimol/B3: 5.1193
  Sterimol/B4: 7.46392  Sterimol/L: 19.9161 
 
 Surface and Volume Properties
  Accessible surface: 698.928  Positive charged surface: 439.743  Negative charged surface: 259.185  Volume: 370.125
  Hydrophobic surface: 620.278  Hydrophilic surface: 78.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02945718
PUBCHEM-ZINC02863709