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PUBCHEM-ZINC04761911

 MMsINC code: MMs03167538
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)=84.405 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: 0.0733387  Sterimol/B1: 1.969  Sterimol/B2: 3.53169  Sterimol/B3: 6.748
  Sterimol/B4: 8.73759  Sterimol/L: 19.3647 
 
 Surface and Volume Properties
  Accessible surface: 716.944  Positive charged surface: 434.962  Negative charged surface: 281.982  Volume: 416.125
  Hydrophobic surface: 457.721  Hydrophilic surface: 259.223
 
 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.