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NCID-ZINC01633549

 MMsINC code: MMs02277781
Type: Neutral
Formula: C28H24N2O6
SMILES:   O=C1N(CCc2ccccc2CO)C(=O)c2c1cc1c(c2)C(=O)N(CCc2ccccc2CO)C1=O
InChI:   InChI=1/C28H24N2O6/c31-15-19-7-3-1-5-17(19)9-11-29-25(33)21-13-23-24(14-22(21)26(29)34)28(36)30(27(23)35)12-10-18-6-2-4-8-20(18)16-32/h1-8,13-14,31-32H,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.508 g/mol  logS: -5.68536  SlogP: 2.88134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163211  Sterimol/B1: 2.09749  Sterimol/B2: 3.17793  Sterimol/B3: 3.64658
  Sterimol/B4: 7.05902  Sterimol/L: 24.3184 
 
 Surface and Volume Properties
  Accessible surface: 765.565  Positive charged surface: 441.345  Negative charged surface: 324.22  Volume: 443.625
  Hydrophobic surface: 518.977  Hydrophilic surface: 246.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.