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PUBCHEM-ZINC05976917

 MMsINC code: MMs03472335
Type: Ionized
Formula: C23H25N2O4-
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C23H26N2O4/c1-15(2)11-12-29-18-9-7-16(8-10-18)22(26)25-21(23(27)28)13-17-14-24-20-6-4-3-5-19(17)20/h3-10,14-15,21,24H,11-13H2,1-2H3,(H,25,26)(H,27,28)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.51637  SlogP: 2.68377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823224  Sterimol/B1: 2.44988  Sterimol/B2: 5.01624  Sterimol/B3: 6.1488
  Sterimol/B4: 6.84247  Sterimol/L: 18.4041 
 
 Surface and Volume Properties
  Accessible surface: 683.258  Positive charged surface: 420.422  Negative charged surface: 259.686  Volume: 389.125
  Hydrophobic surface: 490.558  Hydrophilic surface: 192.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs03472334
PUBCHEM-ZINC05976917