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PUBCHEM-ZINC03701223

 MMsINC code: MMs03048660
Type: Ionized
Formula: C23H24NO2+
SMILES:   O(c1ccc(cc1)C1[NH2+]CCc2c1ccc(OCC)c2)c1ccccc1
InChI:   InChI=1/C23H23NO2/c1-2-25-21-12-13-22-18(16-21)14-15-24-23(22)17-8-10-20(11-9-17)26-19-6-4-3-5-7-19/h3-13,16,23-24H,2,14-15H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.45 g/mol  logS: -5.21306  SlogP: 4.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484709  Sterimol/B1: 2.56515  Sterimol/B2: 3.70726  Sterimol/B3: 3.98997
  Sterimol/B4: 9.78226  Sterimol/L: 18.739 
 
 Surface and Volume Properties
  Accessible surface: 650.565  Positive charged surface: 445.27  Negative charged surface: 205.295  Volume: 361.125
  Hydrophobic surface: 587.155  Hydrophilic surface: 63.41
 
 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:


MMs03048659
PUBCHEM-ZINC03701223