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CHEMBRIDGE-ZINC02911681

 MMsINC code: MMs00740735
Type: Neutral
Formula: C27H19N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1cc
ccc1
InChI:   InChI=1/C27H19N3O2/c31-30(32)24-17-15-20(16-18-24)19-11-13-22(14-12-19)26-25(21-7-3-1-4-8-21)28-27(29-26)23-9-5-2-6-10-23/h1-18H,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.468 g/mol  logS: -10.6817  SlogP: 6.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235564  Sterimol/B1: 2.47688  Sterimol/B2: 2.91113  Sterimol/B3: 3.32984
  Sterimol/B4: 10.9946  Sterimol/L: 20.6767 
 
 Surface and Volume Properties
  Accessible surface: 707.611  Positive charged surface: 330.278  Negative charged surface: 366.133  Volume: 403.75
  Hydrophobic surface: 603.729  Hydrophilic surface: 103.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.