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NCID-ZINC05580904

 MMsINC code: MMs02477909
Type: Neutral
Formula: C28H30N4O4
SMILES:   OCCCNC(=O)c1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2ccc(N(C)C)cc2)c
cc1
InChI:   InChI=1/C28H30N4O4/c1-32(2)24-14-12-20(13-15-24)18-25(31-27(35)21-8-4-3-5-9-21)28(36)30-23-11-6-10-22(19-23)26(34)29-16-7-17-33/h3-6,8-15,18-19,33H,7,16-17H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.572 g/mol  logS: -5.93948  SlogP: 3.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058589  Sterimol/B1: 2.78491  Sterimol/B2: 2.89513  Sterimol/B3: 5.24308
  Sterimol/B4: 14.7207  Sterimol/L: 20.886 
 
 Surface and Volume Properties
  Accessible surface: 828.531  Positive charged surface: 555.779  Negative charged surface: 272.752  Volume: 474.75
  Hydrophobic surface: 674.31  Hydrophilic surface: 154.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.