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IFLAB-ZINC04032797

 MMsINC code: MMs02007938
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1ccc(cc1)C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC
InChI:   InChI=1/C22H24N2O5/c1-4-29-16-7-5-14(6-8-16)21(25)23-12-11-15-13-17-18(27-2)9-10-19(28-3)20(17)24-22(15)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.52552  SlogP: 3.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334362  Sterimol/B1: 2.49623  Sterimol/B2: 5.31603  Sterimol/B3: 5.45176
  Sterimol/B4: 5.90563  Sterimol/L: 22.0268 
 
 Surface and Volume Properties
  Accessible surface: 707.772  Positive charged surface: 503.928  Negative charged surface: 203.844  Volume: 378.25
  Hydrophobic surface: 565.554  Hydrophilic surface: 142.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.