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PUBCHEM-ZINC03237837

 MMsINC code: MMs03009094
Type: Neutral
Formula: C26H21N3O5
SMILES:   O=C1N(CC(OCC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C26H21N3O5/c1-2-28-21-10-6-5-7-17(21)20-13-16(11-12-22(20)28)27-23(30)15-34-24(31)14-29-25(32)18-8-3-4-9-19(18)26(29)33/h3-13H,2,14-15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.47 g/mol  logS: -6.69713  SlogP: 3.8587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194508  Sterimol/B1: 2.88457  Sterimol/B2: 3.45524  Sterimol/B3: 4.93855
  Sterimol/B4: 7.73326  Sterimol/L: 23.2219 
 
 Surface and Volume Properties
  Accessible surface: 748.9  Positive charged surface: 426.159  Negative charged surface: 311.685  Volume: 418.75
  Hydrophobic surface: 559.244  Hydrophilic surface: 189.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.