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PUBCHEM-ZINC01100287

 MMsINC code: MMs02770093
Type: Neutral
Formula: C21H17N3O5
SMILES:   O(Cc1ccccc1C#N)c1ccc(cc1OCC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H17N3O5/c1-2-28-18-10-13(9-16-19(25)23-21(27)24-20(16)26)7-8-17(18)29-12-15-6-4-3-5-14(15)11-22/h3-10H,2,12H2,1H3,(H2,23,24,25,26,27)

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Potential Energy
Epot(MMFF94)=66.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.383 g/mol  logS: -5.3579  SlogP: 2.55178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345335  Sterimol/B1: 2.43733  Sterimol/B2: 2.84555  Sterimol/B3: 3.61646
  Sterimol/B4: 11.4381  Sterimol/L: 18.1848 
 
 Surface and Volume Properties
  Accessible surface: 658.654  Positive charged surface: 380.651  Negative charged surface: 278.003  Volume: 352.5
  Hydrophobic surface: 378.021  Hydrophilic surface: 280.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.