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PUBCHEM-ZINC05632948

 MMsINC code: MMs03330227
Type: Neutral
Formula: C23H31N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)Nc1c2c(ccc1)cccc2)CC(C)C)CC(C)C
InChI:   InChI=1/C23H31N3O4/c1-14(2)12-19(21(27)24-20(22(28)29)13-15(3)4)26-23(30)25-18-11-7-9-16-8-5-6-10-17(16)18/h5-11,14-15,19-20H,12-13H2,1-4H3,(H,24,27)(H,28,29)(H2,25,26,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -6.59332  SlogP: 3.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13465  Sterimol/B1: 1.98228  Sterimol/B2: 3.27046  Sterimol/B3: 6.42926
  Sterimol/B4: 8.49268  Sterimol/L: 19.0035 
 
 Surface and Volume Properties
  Accessible surface: 719.839  Positive charged surface: 454.595  Negative charged surface: 255.469  Volume: 410.5
  Hydrophobic surface: 498.756  Hydrophilic surface: 221.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03330228
PUBCHEM-ZINC05632948