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PUBCHEM-ZINC00627607

 MMsINC code: MMs02715609
Type: Neutral
Formula: C22H22N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.4283  SlogP: 3.4885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761136  Sterimol/B1: 3.47687  Sterimol/B2: 3.97671  Sterimol/B3: 4.46441
  Sterimol/B4: 6.80905  Sterimol/L: 18.1914 
 
 Surface and Volume Properties
  Accessible surface: 645.28  Positive charged surface: 410.554  Negative charged surface: 234.726  Volume: 358.75
  Hydrophobic surface: 507.36  Hydrophilic surface: 137.92
 
 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


MMs02715610
PUBCHEM-ZINC00627607