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NCID-ZINC01716419

 MMsINC code: MMs02342040
Type: Ionized
Formula: C21H24NO3+
SMILES:   o1cc(c2c1cc(OC)cc2)-c1ccc(OCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C21H23NO3/c1-23-18-8-9-19-20(15-25-21(19)14-18)16-4-6-17(7-5-16)24-13-12-22-10-2-3-11-22/h4-9,14-15H,2-3,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -5.78323  SlogP: 3.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184852  Sterimol/B1: 2.48975  Sterimol/B2: 2.75439  Sterimol/B3: 3.25484
  Sterimol/B4: 6.72034  Sterimol/L: 21.2413 
 
 Surface and Volume Properties
  Accessible surface: 631.759  Positive charged surface: 458.172  Negative charged surface: 169.373  Volume: 346.375
  Hydrophobic surface: 581.31  Hydrophilic surface: 50.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02342039
NCID-ZINC01716419