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PUBCHEM-ZINC00338187

 MMsINC code: MMs02658455
Type: Neutral
Formula: C21H24NO3+
SMILES:   O1c2c3-c4cc(OC)ccc4CC4[N+](CCc(c34)cc2OC1)(CC)C
InChI:   InChI=1/C21H24NO3/c1-4-22(2)8-7-14-10-18-21(25-12-24-18)20-16-11-15(23-3)6-5-13(16)9-17(22)19(14)20/h5-6,10-11,17H,4,7-9,12H2,1-3H3/q+1/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -4.25276  SlogP: 3.80614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641063  Sterimol/B1: 2.64565  Sterimol/B2: 3.27383  Sterimol/B3: 3.64394
  Sterimol/B4: 8.64924  Sterimol/L: 15.1322 
 
 Surface and Volume Properties
  Accessible surface: 546.463  Positive charged surface: 415.04  Negative charged surface: 123.305  Volume: 328.25
  Hydrophobic surface: 451.487  Hydrophilic surface: 94.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.