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PUBCHEM-ZINC02851194

 MMsINC code: MMs02938378
Type: Neutral
Formula: C25H21N3O4
SMILES:   O(CC(=O)Nc1cc(C)c(cc1)C)c1ccccc1\C=C(\C#N)/c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C25H21N3O4/c1-17-7-10-22(13-18(17)2)27-25(29)16-32-24-6-4-3-5-20(24)14-21(15-26)19-8-11-23(12-9-19)28(30)31/h3-14H,16H2,1-2H3,(H,27,29)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.46 g/mol  logS: -7.804  SlogP: 5.29332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541512  Sterimol/B1: 3.74586  Sterimol/B2: 4.69277  Sterimol/B3: 5.01723
  Sterimol/B4: 6.99215  Sterimol/L: 21.131 
 
 Surface and Volume Properties
  Accessible surface: 727.174  Positive charged surface: 379.601  Negative charged surface: 347.574  Volume: 406.375
  Hydrophobic surface: 523.388  Hydrophilic surface: 203.786
 
 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.