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PUBCHEM-ZINC06024193

 MMsINC code: MMs03498999
Type: Tautomer
Formula: C23H28N2O4
SMILES:   O1CCN(CC1)C(=O)C=1C(C2C(=NC=1C)CC(CC2=O)(C)C)c1cc(O)ccc1
InChI:   InChI=1/C23H28N2O4/c1-14-19(22(28)25-7-9-29-10-8-25)20(15-5-4-6-16(26)11-15)21-17(24-14)12-23(2,3)13-18(21)27/h4-6,11,20-21,26H,7-10,12-13H2,1-3H3/t20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.68658  SlogP: 3.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162208  Sterimol/B1: 2.11059  Sterimol/B2: 3.59609  Sterimol/B3: 6.88908
  Sterimol/B4: 7.59721  Sterimol/L: 15.2233 
 
 Surface and Volume Properties
  Accessible surface: 600.652  Positive charged surface: 421.116  Negative charged surface: 179.536  Volume: 380.375
  Hydrophobic surface: 442.485  Hydrophilic surface: 158.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03498998
PUBCHEM-ZINC06024193