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NCID-ZINC05022767

 MMsINC code: MMs02429013
Type: Neutral
Formula: C28H27N3O5
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1N1C=CC(=NC1=O)
N
InChI:   InChI=1/C28H27N3O5/c29-23-16-17-31(27(34)30-23)26-25(33)24(32)22(36-26)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32-33H,18H2,(H2,29,30,34)/t22-,24-,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=183.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -5.72129  SlogP: 3.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237061  Sterimol/B1: 2.66612  Sterimol/B2: 2.93255  Sterimol/B3: 8.83962
  Sterimol/B4: 9.32251  Sterimol/L: 16.627 
 
 Surface and Volume Properties
  Accessible surface: 740.294  Positive charged surface: 451.569  Negative charged surface: 288.726  Volume: 453.5
  Hydrophobic surface: 530.708  Hydrophilic surface: 209.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.