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CHEMDIV-ZINC02026162

 MMsINC code: MMs00869855
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(OCC(C)C)=O)CC(C)
C
InChI:   InChI=1/C28H28N2O4/c1-17(2)15-33-27(31)21-13-25(29-23-11-7-5-9-19(21)23)26-14-22(28(32)34-16-18(3)4)20-10-6-8-12-24(20)30-26/h5-14,17-18H,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -7.1509  SlogP: 6.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017629  Sterimol/B1: 2.49963  Sterimol/B2: 3.77781  Sterimol/B3: 5.98497
  Sterimol/B4: 9.54992  Sterimol/L: 20.3083 
 
 Surface and Volume Properties
  Accessible surface: 803.549  Positive charged surface: 499.285  Negative charged surface: 293.132  Volume: 450.125
  Hydrophobic surface: 624.042  Hydrophilic surface: 179.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.