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NCID-ZINC01857714

 MMsINC code: MMs02372635
Type: Neutral
Formula: C28H25N3O3
SMILES:   O=C1N(c2ccccc2CO)C(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1)C(C)(C
)C
InChI:   InChI=1/C28H25N3O3/c1-28(2,3)20-12-14-21(15-13-20)30-23-10-6-4-8-18(23)16-22-25(30)29-27(34)31(26(22)33)24-11-7-5-9-19(24)17-32/h4-16,32H,17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.526 g/mol  logS: -8.31057  SlogP: 5.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100769  Sterimol/B1: 3.80382  Sterimol/B2: 4.14592  Sterimol/B3: 5.74127
  Sterimol/B4: 9.2378  Sterimol/L: 17.9837 
 
 Surface and Volume Properties
  Accessible surface: 722.708  Positive charged surface: 432.4  Negative charged surface: 290.308  Volume: 435.25
  Hydrophobic surface: 545.73  Hydrophilic surface: 176.978
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.