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CHEMBLOCK-ZINC04416148

 MMsINC code: MMs00551035
Type: Neutral
Formula: C21H15NO2
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c3c1ccc1CCc(c13)cc2
InChI:   InChI=1/C21H15NO2/c23-20-16-10-8-14-6-7-15-9-11-17(19(16)18(14)15)21(24)22(20)12-13-4-2-1-3-5-13/h1-5,8-11H,6-7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -6.42631  SlogP: 4.00094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939101  Sterimol/B1: 2.34708  Sterimol/B2: 4.83718  Sterimol/B3: 4.839
  Sterimol/B4: 5.48622  Sterimol/L: 14.4289 
 
 Surface and Volume Properties
  Accessible surface: 529.888  Positive charged surface: 302.596  Negative charged surface: 216.222  Volume: 297.75
  Hydrophobic surface: 470.079  Hydrophilic surface: 59.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.