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PUBCHEM-ZINC02886109

MMsINC code: MMs02954042

Type: Ionized
Formula: C19H25INO2+
SMILES:   Ic1cc(cc(OCC)c1OCC)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C19H24INO2/c1-3-22-18-13-16(12-17(20)19(18)23-4-2)14-21-11-10-15-8-6-5-7-9-15/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.318 g/mol  logS: -4.67706  SlogP: 3.66107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239054  Sterimol/B1: 2.5087  Sterimol/B2: 2.80169  Sterimol/B3: 3.48433
  Sterimol/B4: 10.0445  Sterimol/L: 19.8315 
 
 Surface and Volume Properties
  Accessible surface: 668.988  Positive charged surface: 420.232  Negative charged surface: 248.756  Volume: 359.125
  Hydrophobic surface: 586.585  Hydrophilic surface: 82.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02954041
PUBCHEM-ZINC02886109