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CHEMBRIDGE-ZINC00995067

 MMsINC code: MMs00650864
Type: Neutral
Formula: C24H19N3O4
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc([N+](=O)[O-])c(c
c1)C
InChI:   InChI=1/C24H19N3O4/c1-15-10-11-17(13-23(15)27(29)30)25-24(28)20-14-22(16-6-5-7-18(12-16)31-2)26-21-9-4-3-8-19(20)21/h3-14H,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -7.33967  SlogP: 5.37932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174962  Sterimol/B1: 2.67005  Sterimol/B2: 3.33489  Sterimol/B3: 4.4027
  Sterimol/B4: 9.62027  Sterimol/L: 19.8168 
 
 Surface and Volume Properties
  Accessible surface: 684.941  Positive charged surface: 364.636  Negative charged surface: 309.474  Volume: 382.125
  Hydrophobic surface: 553.986  Hydrophilic surface: 130.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.