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IFLAB-ZINC04032892

 MMsINC code: MMs02008031
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC)c1ccc(cc1)CC(=O)NCCC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C22H24N2O4/c1-3-28-18-7-4-15(5-8-18)12-21(25)23-11-10-17-13-16-6-9-19(27-2)14-20(16)24-22(17)26/h4-9,13-14H,3,10-12H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.53661  SlogP: 3.17837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398  Sterimol/B1: 2.27978  Sterimol/B2: 3.17817  Sterimol/B3: 4.36429
  Sterimol/B4: 7.33338  Sterimol/L: 22.9833 
 
 Surface and Volume Properties
  Accessible surface: 702.555  Positive charged surface: 483.931  Negative charged surface: 218.623  Volume: 370.625
  Hydrophobic surface: 557.376  Hydrophilic surface: 145.179
 
 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.