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PUBCHEM-ZINC03632657

 MMsINC code: MMs03028242
Type: Ionized
Formula: C27H40NO2+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(Cc1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C27H39NO2/c1-4-28(5-2)19-20-30-26-17-13-24(14-18-26)27(23-9-7-6-8-10-23)21-22-11-15-25(29-3)16-12-22/h11-18,23,27H,4-10,19-21H2,1-3H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.622 g/mol  logS: -7.49414  SlogP: 4.90527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081637  Sterimol/B1: 2.18999  Sterimol/B2: 5.28297  Sterimol/B3: 5.84043
  Sterimol/B4: 8.94031  Sterimol/L: 18.0559 
 
 Surface and Volume Properties
  Accessible surface: 775.203  Positive charged surface: 611.746  Negative charged surface: 163.457  Volume: 461.375
  Hydrophobic surface: 704.805  Hydrophilic surface: 70.398
 
 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: 0
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Parent related molecule:


MMs03028241
PUBCHEM-ZINC03632657