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PUBCHEM-ZINC06636130

 MMsINC code: MMs03832389
Type: Neutral
Formula: C23H28N2O4
SMILES:   OCC(NC(=O)c1cc(ccc1)C(=O)c1ccccc1)C(=O)N(CCC)CCC
InChI:   InChI=1/C23H28N2O4/c1-3-13-25(14-4-2)23(29)20(16-26)24-22(28)19-12-8-11-18(15-19)21(27)17-9-6-5-7-10-17/h5-12,15,20,26H,3-4,13-14,16H2,1-2H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.52582  SlogP: 2.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741265  Sterimol/B1: 2.36947  Sterimol/B2: 3.25801  Sterimol/B3: 6.62248
  Sterimol/B4: 8.54375  Sterimol/L: 18.2901 
 
 Surface and Volume Properties
  Accessible surface: 711.454  Positive charged surface: 439.656  Negative charged surface: 271.798  Volume: 398
  Hydrophobic surface: 535.648  Hydrophilic surface: 175.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.