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CHEMBRIDGE-ZINC02850586

 MMsINC code: MMs00726868
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-/m1/s1

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Potential Energy
Epot(MMFF94)=128.727 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: 0.0777727  Sterimol/B1: 2.61972  Sterimol/B2: 4.5821  Sterimol/B3: 5.39586
  Sterimol/B4: 8.04207  Sterimol/L: 22.1536 
 
 Surface and Volume Properties
  Accessible surface: 785.507  Positive charged surface: 448.293  Negative charged surface: 326.205  Volume: 453.25
  Hydrophobic surface: 596.662  Hydrophilic surface: 188.845
 
 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.