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PUBCHEM-ZINC04761914

 MMsINC code: MMs03167539
Type: Neutral
Formula: C23H29N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(=O)N
InChI:   InChI=1/C23H29N3O5/c1-15(2)12-20(26-23(30)31-14-17-6-4-3-5-7-17)22(29)25-19(21(24)28)13-16-8-10-18(27)11-9-16/h3-11,15,19-20,27H,12-14H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -5.0858  SlogP: 2.51227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162985  Sterimol/B1: 2.25376  Sterimol/B2: 4.08794  Sterimol/B3: 7.92179
  Sterimol/B4: 8.24063  Sterimol/L: 17.6118 
 
 Surface and Volume Properties
  Accessible surface: 746.931  Positive charged surface: 470.446  Negative charged surface: 276.484  Volume: 414
  Hydrophobic surface: 494.358  Hydrophilic surface: 252.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.