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PUBCHEM-ZINC06912325

 MMsINC code: MMs03901857
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O1c2c(cc(C)c(c2)C)C(=CC1=O)C[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O3/c1-16-11-21-18(13-23(26)28-22(21)12-17(16)2)15-24-7-9-25(10-8-24)19-5-4-6-20(14-19)27-3/h4-6,11-14H,7-10,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.5229  SlogP: 2.01954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689537  Sterimol/B1: 2.02471  Sterimol/B2: 3.93591  Sterimol/B3: 4.0034
  Sterimol/B4: 9.34631  Sterimol/L: 18.7188 
 
 Surface and Volume Properties
  Accessible surface: 672.125  Positive charged surface: 471.344  Negative charged surface: 200.781  Volume: 383.375
  Hydrophobic surface: 566.496  Hydrophilic surface: 105.629
 
 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:


MMs03901856
PUBCHEM-ZINC06912325