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CHEMBRIDGE-ZINC02839589

 MMsINC code: MMs00724009
Type: Neutral
Formula: C36H20N4O4
SMILES:   O=[N+]([O-])c1ccc(cc1)C#Cc1ccc(cc1)-c1nc2c(nc1-c1ccc(cc1)C#C
c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C36H20N4O4/c41-39(42)31-21-13-27(14-22-31)7-5-25-9-17-29(18-10-25)35-36(38-34-4-2-1-3-33(34)37-35)30-19-11-26(12-20-30)6-8-28-15-23-32(24-16-28)40(43)44/h1-4,9-24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.58 g/mol  logS: -12.3943  SlogP: 7.57982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209284  Sterimol/B1: 2.94283  Sterimol/B2: 2.99357  Sterimol/B3: 9.21043
  Sterimol/B4: 10.606  Sterimol/L: 20.7325 
 
 Surface and Volume Properties
  Accessible surface: 928.919  Positive charged surface: 403.446  Negative charged surface: 520.817  Volume: 529.75
  Hydrophobic surface: 728.607  Hydrophilic surface: 200.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.