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PUBCHEM-ZINC06446741

 MMsINC code: MMs03738596
Type: Neutral
Formula: C28H19N3O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1-c1[nH]c(c(n1)-c1cc(ccc1)C(=O)c1ccccc
1)-c1ccccc1
InChI:   InChI=1/C28H19N3O4/c32-24-15-14-22(31(34)35)17-23(24)28-29-25(18-8-3-1-4-9-18)26(30-28)20-12-7-13-21(16-20)27(33)19-10-5-2-6-11-19/h1-17,32H,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.477 g/mol  logS: -9.96621  SlogP: 6.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696017  Sterimol/B1: 2.75386  Sterimol/B2: 3.12636  Sterimol/B3: 4.4458
  Sterimol/B4: 12.0118  Sterimol/L: 16.0858 
 
 Surface and Volume Properties
  Accessible surface: 709.102  Positive charged surface: 347.447  Negative charged surface: 361.656  Volume: 428.5
  Hydrophobic surface: 550.496  Hydrophilic surface: 158.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.