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PUBCHEM-ZINC05857439

 MMsINC code: MMs03420465
Type: Neutral
Formula: C24H29N2O5+
SMILES:   O(C(=O)C([N+]1(c2c(CC1C(O)=O)cccc2)C(=O)C(N)C)CCc1ccccc1)CC
InChI:   InChI=1/C24H28N2O5/c1-3-31-24(30)20(14-13-17-9-5-4-6-10-17)26(22(27)16(2)25)19-12-8-7-11-18(19)15-21(26)23(28)29/h4-12,16,20-21H,3,13-15,25H2,1-2H3/p+1/t16-,20-,21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.3154  SlogP: 2.44144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235794  Sterimol/B1: 2.44575  Sterimol/B2: 3.31191  Sterimol/B3: 5.58997
  Sterimol/B4: 11.3853  Sterimol/L: 16.2368 
 
 Surface and Volume Properties
  Accessible surface: 634.994  Positive charged surface: 405.23  Negative charged surface: 229.764  Volume: 402.5
  Hydrophobic surface: 479.244  Hydrophilic surface: 155.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs03420466
PUBCHEM-ZINC05857439