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PUBCHEM-ZINC02850587

 MMsINC code: MMs02937976
Type: Neutral
Formula: C28H24N4O4
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1ccccc1OCC(OCC)=O)C)-c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C28H24N4O4/c1-3-34-24(33)16-35-23-11-7-6-10-21(23)26-22(15-29)27(30)36-28-25(26)17(2)31-32(28)20-13-12-18-8-4-5-9-19(18)14-20/h4-14,26H,3,16,30H2,1-2H3/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=129.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.524 g/mol  logS: -7.72965  SlogP: 4.494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0999778  Sterimol/B1: 2.42313  Sterimol/B2: 2.63639  Sterimol/B3: 7.15113
  Sterimol/B4: 7.93226  Sterimol/L: 22.2553 
 
 Surface and Volume Properties
  Accessible surface: 785.043  Positive charged surface: 447.005  Negative charged surface: 326.682  Volume: 451.875
  Hydrophobic surface: 598.55  Hydrophilic surface: 186.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.