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PUBCHEM-ZINC06754469

 MMsINC code: MMs03851000
Type: Neutral
Formula: C24H34N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)N(Cc1ccccc1)CCO)C(C)C
InChI:   InChI=1/C24H34N2O5/c1-18(2)21-17-31-23(29)12-8-4-7-11-20(24(30)25-21)15-22(28)26(13-14-27)16-19-9-5-3-6-10-19/h3-7,9-10,18,20-21,27H,8,11-17H2,1-2H3,(H,25,30)/b7-4-/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -2.47279  SlogP: 2.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159925  Sterimol/B1: 3.53408  Sterimol/B2: 4.0638  Sterimol/B3: 4.31257
  Sterimol/B4: 9.18402  Sterimol/L: 13.8552 
 
 Surface and Volume Properties
  Accessible surface: 640.814  Positive charged surface: 454.38  Negative charged surface: 186.434  Volume: 429.625
  Hydrophobic surface: 481.923  Hydrophilic surface: 158.891
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.