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ASINEX-ZINC00865545

 MMsINC code: MMs00199448
Type: Neutral
Formula: C22H18N2O4
SMILES:   O=C(c1cc(C)c(cc1)C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C22H18N2O4/c1-14-6-7-18(12-15(14)2)21(25)17-4-3-5-19(13-17)23-22(26)16-8-10-20(11-9-16)24(27)28/h3-13H,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -7.16575  SlogP: 4.69494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331113  Sterimol/B1: 1.97956  Sterimol/B2: 2.54985  Sterimol/B3: 3.98059
  Sterimol/B4: 10.7951  Sterimol/L: 17.4344 
 
 Surface and Volume Properties
  Accessible surface: 623.259  Positive charged surface: 302.271  Negative charged surface: 320.988  Volume: 351
  Hydrophobic surface: 480.934  Hydrophilic surface: 142.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.