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PUBCHEM-ZINC05848373

 MMsINC code: MMs03415159
Type: Ionized
Formula: C22H28NO2+
SMILES:   O1C(COC12c1c(CCc3c2cccc3)cccc1)C[NH+](CC)CC
InChI:   InChI=1/C22H27NO2/c1-3-23(4-2)15-19-16-24-22(25-19)20-11-7-5-9-17(20)13-14-18-10-6-8-12-21(18)22/h5-12,19H,3-4,13-16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.471 g/mol  logS: -4.99014  SlogP: 2.63784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398849  Sterimol/B1: 3.22119  Sterimol/B2: 4.41422  Sterimol/B3: 6.53526
  Sterimol/B4: 7.81714  Sterimol/L: 11.3541 
 
 Surface and Volume Properties
  Accessible surface: 580.057  Positive charged surface: 406.676  Negative charged surface: 173.381  Volume: 360.5
  Hydrophobic surface: 523.867  Hydrophilic surface: 56.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03415158
PUBCHEM-ZINC05848373