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ENAMINE-ZINC03245987

 MMsINC code: MMs01327656
Type: Neutral
Formula: C28H24N4O4
SMILES:   O1C(=N\C(=C/c2cn(nc2-c2cccnc2)-c2ccccc2)\C1=O)c1cc(OCC)c(OCC
)cc1
InChI:   InChI=1/C28H24N4O4/c1-3-34-24-13-12-19(16-25(24)35-4-2)27-30-23(28(33)36-27)15-21-18-32(22-10-6-5-7-11-22)31-26(21)20-9-8-14-29-17-20/h5-18H,3-4H2,1-2H3/b23-15+

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Potential Energy
Epot(MMFF94)=153.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.524 g/mol  logS: -7.10314  SlogP: 5.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297874  Sterimol/B1: 2.4975  Sterimol/B2: 4.83691  Sterimol/B3: 6.14163
  Sterimol/B4: 8.60909  Sterimol/L: 20.9854 
 
 Surface and Volume Properties
  Accessible surface: 828.98  Positive charged surface: 520.215  Negative charged surface: 308.765  Volume: 456
  Hydrophobic surface: 668.953  Hydrophilic surface: 160.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.