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PUBCHEM-ZINC05457680

 MMsINC code: MMs03275420
Type: Neutral
Formula: C22H31N3O5
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(C)C)C(C)C)C
InChI:   InChI=1/C22H31N3O5/c1-13(2)18(21(28)25-19(14(3)4)22(29)30-6)24-20(27)17(23-15(5)26)12-16-10-8-7-9-11-16/h7-14,18-19H,1-6H3,(H,23,26)(H,24,27)(H,25,28)/b17-12-/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -4.32455  SlogP: 1.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10639  Sterimol/B1: 3.3346  Sterimol/B2: 3.98557  Sterimol/B3: 5.48723
  Sterimol/B4: 6.55077  Sterimol/L: 19.8677 
 
 Surface and Volume Properties
  Accessible surface: 693.887  Positive charged surface: 453.479  Negative charged surface: 240.408  Volume: 412.5
  Hydrophobic surface: 523.002  Hydrophilic surface: 170.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.