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PUBCHEM-ZINC06117304

 MMsINC code: MMs03546302
Type: Ionized
Formula: C23H28NO2+
SMILES:   O1C(COC12c1c(CCc3c2cccc3)cccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C23H27NO2/c1-6-14-24(15-7-1)16-20-17-25-23(26-20)21-10-4-2-8-18(21)12-13-19-9-3-5-11-22(19)23/h2-5,8-11,20H,1,6-7,12-17H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.482 g/mol  logS: -5.08987  SlogP: 2.78194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346691  Sterimol/B1: 2.50815  Sterimol/B2: 4.42546  Sterimol/B3: 5.52485
  Sterimol/B4: 9.56519  Sterimol/L: 12.9207 
 
 Surface and Volume Properties
  Accessible surface: 598.646  Positive charged surface: 434.866  Negative charged surface: 163.78  Volume: 365.625
  Hydrophobic surface: 580.637  Hydrophilic surface: 18.009
 
 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:


MMs03546301
PUBCHEM-ZINC06117304