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PUBCHEM-ZINC05963343

 MMsINC code: MMs03463729
Type: Neutral
Formula: C17H22N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(Cc2ccccc2)=C1C(C)C
InChI:   InChI=1/C17H22N2O4/c1-12(2)15-14(10-13-6-4-3-5-7-13)19(11-23-9-8-20)17(22)18-16(15)21/h3-7,12,20H,8-11H2,1-2H3,(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.12822  SlogP: 1.65737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225851  Sterimol/B1: 2.26509  Sterimol/B2: 2.28299  Sterimol/B3: 6.14991
  Sterimol/B4: 9.30392  Sterimol/L: 13.4894 
 
 Surface and Volume Properties
  Accessible surface: 532.704  Positive charged surface: 352.407  Negative charged surface: 180.297  Volume: 303.75
  Hydrophobic surface: 341.074  Hydrophilic surface: 191.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.