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AURORAFEINCHEMIE-ZINC03223313

 MMsINC code: MMs00455737
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C22H24N2O4/c1-15(2)20(23-21(26)17-9-4-3-5-10-17)22(27)28-14-19(25)24-13-12-16-8-6-7-11-18(16)24/h3-11,15,20H,12-14H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.74424  SlogP: 2.57347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403214  Sterimol/B1: 2.24049  Sterimol/B2: 3.92527  Sterimol/B3: 5.20976
  Sterimol/B4: 7.29232  Sterimol/L: 19.058 
 
 Surface and Volume Properties
  Accessible surface: 664.743  Positive charged surface: 398.549  Negative charged surface: 266.194  Volume: 371.5
  Hydrophobic surface: 537.804  Hydrophilic surface: 126.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.