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CHEMSTAR-ZINC04113346

 MMsINC code: MMs01106002
Type: Neutral
Formula: C28H38N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)NC1CC(CC(C1)(C)C)(CNC(=O)c1ccc(OCC)cc1)C
InChI:   InChI=1/C28H38N2O4/c1-6-33-23-12-8-20(9-13-23)25(31)29-19-28(5)17-22(16-27(3,4)18-28)30-26(32)21-10-14-24(15-11-21)34-7-2/h8-15,22H,6-7,16-19H2,1-5H3,(H,29,31)(H,30,32)/t22-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.622 g/mol  logS: -6.49112  SlogP: 5.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856388  Sterimol/B1: 2.23839  Sterimol/B2: 2.81826  Sterimol/B3: 5.23952
  Sterimol/B4: 13.7287  Sterimol/L: 19.0161 
 
 Surface and Volume Properties
  Accessible surface: 830.52  Positive charged surface: 545.804  Negative charged surface: 284.716  Volume: 479.625
  Hydrophobic surface: 654.285  Hydrophilic surface: 176.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.