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PUBCHEM-ZINC05599567

 MMsINC code: MMs03319581
Type: Neutral
Formula: C26H34NO3+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(Cc1ccc(cc1)CC)C
InChI:   InChI=1/C26H34NO3/c1-3-19-9-11-20(12-10-19)17-27(2)22-13-14-23(27)16-24(15-22)30-26(29)25(18-28)21-7-5-4-6-8-21/h4-12,22-25,28H,3,13-18H2,1-2H3/q+1/t22-,23+,24+,25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.562 g/mol  logS: -5.12941  SlogP: 4.47467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617867  Sterimol/B1: 2.93874  Sterimol/B2: 3.7397  Sterimol/B3: 4.09988
  Sterimol/B4: 5.60098  Sterimol/L: 21.5348 
 
 Surface and Volume Properties
  Accessible surface: 683.01  Positive charged surface: 466.128  Negative charged surface: 216.882  Volume: 417.625
  Hydrophobic surface: 572.818  Hydrophilic surface: 110.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.