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PUBCHEM-ZINC06778916

 MMsINC code: MMs03858944
Type: Neutral
Formula: C18H28N2O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N(CCC)CCC
InChI:   InChI=1/C18H28N2O3/c1-4-11-20(12-5-2)18(23)16(13-21)19-17(22)14(3)15-9-7-6-8-10-15/h6-10,14,16,21H,4-5,11-13H2,1-3H3,(H,19,22)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.71625  SlogP: 1.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995232  Sterimol/B1: 2.13529  Sterimol/B2: 3.17596  Sterimol/B3: 5.42474
  Sterimol/B4: 7.72978  Sterimol/L: 17.3097 
 
 Surface and Volume Properties
  Accessible surface: 625.148  Positive charged surface: 431.583  Negative charged surface: 193.565  Volume: 336.875
  Hydrophobic surface: 472.616  Hydrophilic surface: 152.532
 
 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.