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PUBCHEM-ZINC04703565

 MMsINC code: MMs03160976
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1CCN(CC1)c1ccc(NCc2c3c(ccc2OCC)cccc3)cc1C(O)=O
InChI:   InChI=1/C24H26N2O4/c1-2-30-23-10-7-17-5-3-4-6-19(17)21(23)16-25-18-8-9-22(20(15-18)24(27)28)26-11-13-29-14-12-26/h3-10,15,25H,2,11-14,16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.393  SlogP: 4.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845023  Sterimol/B1: 2.3867  Sterimol/B2: 3.26187  Sterimol/B3: 6.10882
  Sterimol/B4: 10.8195  Sterimol/L: 17.3237 
 
 Surface and Volume Properties
  Accessible surface: 695.89  Positive charged surface: 482.217  Negative charged surface: 203.702  Volume: 396.5
  Hydrophobic surface: 555.267  Hydrophilic surface: 140.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.