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PUBCHEM-ZINC03215085

 MMsINC code: MMs03008195
Type: Neutral
Formula: C26H20N2O5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C26H20N2O5/c1-2-28-20-9-5-3-7-17(20)19-13-16(11-12-21(19)28)27-25(30)15-32-26(31)24-14-22(29)18-8-4-6-10-23(18)33-24/h3-14H,2,15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.455 g/mol  logS: -7.54299  SlogP: 4.7217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311689  Sterimol/B1: 1.97043  Sterimol/B2: 5.1348  Sterimol/B3: 5.56592
  Sterimol/B4: 6.14582  Sterimol/L: 20.1611 
 
 Surface and Volume Properties
  Accessible surface: 738.056  Positive charged surface: 411.498  Negative charged surface: 314.909  Volume: 406.875
  Hydrophobic surface: 579.748  Hydrophilic surface: 158.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.