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NCID-ZINC01629579

 MMsINC code: MMs02275089
Type: Neutral
Formula: C28H20N6O4
SMILES:   O(C(=O)c1cc(-c2ccc(cc2)-c2cc(C(OCC)=O)c(C#N)c(N)c2C#N)c(C#N)
c(N)c1C#N)CC
InChI:   InChI=1/C28H20N6O4/c1-3-37-27(35)19-9-17(21(11-29)25(33)23(19)13-31)15-5-7-16(8-6-15)18-10-20(28(36)38-4-2)24(14-32)26(34)22(18)12-30/h5-10H,3-4,33-34H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.506 g/mol  logS: -8.501  SlogP: 4.02514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169629  Sterimol/B1: 2.14761  Sterimol/B2: 2.19722  Sterimol/B3: 8.07794
  Sterimol/B4: 8.43158  Sterimol/L: 19.7045 
 
 Surface and Volume Properties
  Accessible surface: 817.487  Positive charged surface: 484.162  Negative charged surface: 324.523  Volume: 465.125
  Hydrophobic surface: 396.954  Hydrophilic surface: 420.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.