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PUBCHEM-ZINC04459270

 MMsINC code: MMs03122199
Type: Neutral
Formula: C21H32N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C(C)C)C(C)C)Cc1ccccc1)CCC
InChI:   InChI=1/C21H32N2O4/c1-6-12-27-21(26)17(13-16-10-8-7-9-11-16)22-20(25)18(14(2)3)23-19(24)15(4)5/h7-11,14-15,17-18H,6,12-13H2,1-5H3,(H,22,25)(H,23,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -3.84385  SlogP: 2.46387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128039  Sterimol/B1: 3.09918  Sterimol/B2: 3.96253  Sterimol/B3: 5.27526
  Sterimol/B4: 8.91478  Sterimol/L: 18.1571 
 
 Surface and Volume Properties
  Accessible surface: 676.836  Positive charged surface: 455.533  Negative charged surface: 221.303  Volume: 387.375
  Hydrophobic surface: 504.925  Hydrophilic surface: 171.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.