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PUBCHEM-ZINC05632968

MMsINC code: MMs03330249

Type: Neutral
Formula: C20H30N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)Cc1ccccc1)CC(C)C)CC(C)C
InChI:   InChI=1/C20H30N2O4/c1-13(2)10-16(19(24)22-17(20(25)26)11-14(3)4)21-18(23)12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -4.87973  SlogP: 2.37547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738788  Sterimol/B1: 2.08717  Sterimol/B2: 3.45335  Sterimol/B3: 5.4113
  Sterimol/B4: 8.34059  Sterimol/L: 18.0676 
 
 Surface and Volume Properties
  Accessible surface: 661.622  Positive charged surface: 422.47  Negative charged surface: 239.152  Volume: 368.125
  Hydrophobic surface: 451.32  Hydrophilic surface: 210.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03330250
PUBCHEM-ZINC05632968