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PUBCHEM-ZINC05976565

 MMsINC code: MMs03472019
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(N)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C24H29N3O4/c1-24(2,3)31-17-10-8-15(9-11-17)12-19(25)22(28)27-21(23(29)30)13-16-14-26-20-7-5-4-6-18(16)20/h4-11,14,19,21,26H,12-13,25H2,1-3H3,(H,27,28)(H,29,30)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.43096  SlogP: 3.02704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857847  Sterimol/B1: 2.73861  Sterimol/B2: 5.22937  Sterimol/B3: 5.92081
  Sterimol/B4: 6.67996  Sterimol/L: 18.9351 
 
 Surface and Volume Properties
  Accessible surface: 722.11  Positive charged surface: 446.904  Negative charged surface: 271.526  Volume: 414.125
  Hydrophobic surface: 464.863  Hydrophilic surface: 257.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.