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PUBCHEM-ZINC06382309

 MMsINC code: MMs03697059
Type: Ionized
Formula: C19H25INO+
SMILES:   Ic1ccc(cc1)C(OCC[NH+](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/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.319 g/mol  logS: -4.78842  SlogP: 3.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223536  Sterimol/B1: 2.34293  Sterimol/B2: 4.15241  Sterimol/B3: 5.94174
  Sterimol/B4: 8.81904  Sterimol/L: 13.9482 
 
 Surface and Volume Properties
  Accessible surface: 616.063  Positive charged surface: 358.933  Negative charged surface: 257.13  Volume: 354
  Hydrophobic surface: 558.747  Hydrophilic surface: 57.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03697058
PUBCHEM-ZINC06382309