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ASINEX-ZINC00829488

 MMsINC code: MMs00184819
Type: Neutral
Formula: C23H17N3O5
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc(ccc1)C(=O)Nc1cc(C)c(
cc1)C
InChI:   InChI=1/C23H17N3O5/c1-13-6-7-16(10-14(13)2)24-21(27)15-4-3-5-17(11-15)25-22(28)19-9-8-18(26(30)31)12-20(19)23(25)29/h3-12H,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.405 g/mol  logS: -7.46665  SlogP: 4.26454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113238  Sterimol/B1: 2.5779  Sterimol/B2: 3.50268  Sterimol/B3: 3.57507
  Sterimol/B4: 7.24636  Sterimol/L: 21.5235 
 
 Surface and Volume Properties
  Accessible surface: 664.096  Positive charged surface: 317.177  Negative charged surface: 346.919  Volume: 367.375
  Hydrophobic surface: 476.766  Hydrophilic surface: 187.33
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.