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NCID-ZINC04411113

MMsINC code: MMs02385780

Type: Neutral
Formula: C21H26INO3
SMILES:   Ic1cc(C(OCCN(C(C)C)C(C)C)=O)c(O)cc1-c1ccccc1
InChI:   InChI=1/C21H26INO3/c1-14(2)23(15(3)4)10-11-26-21(25)18-12-19(22)17(13-20(18)24)16-8-6-5-7-9-16/h5-9,12-15,24H,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.347 g/mol  logS: -6.02929  SlogP: 4.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548891  Sterimol/B1: 2.806  Sterimol/B2: 3.81049  Sterimol/B3: 5.28472
  Sterimol/B4: 6.66789  Sterimol/L: 17.8319 
 
 Surface and Volume Properties
  Accessible surface: 655.304  Positive charged surface: 375.032  Negative charged surface: 276.369  Volume: 382.875
  Hydrophobic surface: 516.626  Hydrophilic surface: 138.678
 
 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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02385781
NCID-ZINC04411113