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PUBCHEM-ZINC06385361

 MMsINC code: MMs03699612
Type: Ionized
Formula: C16H20NO2+
SMILES:   Oc1ccc(cc1)C([NH2+]CC)Cc1ccc(O)cc1
InChI:   InChI=1/C16H19NO2/c1-2-17-16(13-5-9-15(19)10-6-13)11-12-3-7-14(18)8-4-12/h3-10,16-19H,2,11H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -2.53367  SlogP: 2.06037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147486  Sterimol/B1: 2.33541  Sterimol/B2: 3.72476  Sterimol/B3: 3.83098
  Sterimol/B4: 7.37184  Sterimol/L: 15.5572 
 
 Surface and Volume Properties
  Accessible surface: 521.11  Positive charged surface: 334.38  Negative charged surface: 186.73  Volume: 270.875
  Hydrophobic surface: 388.376  Hydrophilic surface: 132.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03699611
PUBCHEM-ZINC06385361