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PUBCHEM-ZINC06864023

 MMsINC code: MMs03882232
Type: Neutral
Formula: C25H30N2O4
SMILES:   OCC(NC(=O)c1cc(ccc1)C(=O)c1ccccc1)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C25H30N2O4/c28-17-22(25(31)26-21-14-7-2-1-3-8-15-21)27-24(30)20-13-9-12-19(16-20)23(29)18-10-5-4-6-11-18/h4-6,9-13,16,21-22,28H,1-3,7-8,14-15,17H2,(H,26,31)(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.07543  SlogP: 3.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584588  Sterimol/B1: 2.48855  Sterimol/B2: 3.68861  Sterimol/B3: 5.80805
  Sterimol/B4: 8.16359  Sterimol/L: 20.2406 
 
 Surface and Volume Properties
  Accessible surface: 727.603  Positive charged surface: 459.454  Negative charged surface: 268.148  Volume: 412.75
  Hydrophobic surface: 586.779  Hydrophilic surface: 140.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.