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PUBCHEM-ZINC01092266

 MMsINC code: MMs02768036
Type: Neutral
Formula: C22H28NO4+
SMILES:   O(C)c1c2c(CC3[N+](C2)(CCc2cc(OC)c(OC)cc23)C)ccc1OC
InChI:   InChI=1/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -3.46311  SlogP: 3.88294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445482  Sterimol/B1: 1.969  Sterimol/B2: 3.46057  Sterimol/B3: 4.57513
  Sterimol/B4: 7.64869  Sterimol/L: 18.4037 
 
 Surface and Volume Properties
  Accessible surface: 614.967  Positive charged surface: 527.552  Negative charged surface: 87.4154  Volume: 364
  Hydrophobic surface: 563.732  Hydrophilic surface: 51.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.