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KEYORGANICS-ZINC01383145

 MMsINC code: MMs02094491
Type: Neutral
Formula: C21H16N2O2
SMILES:   O(C)c1ccccc1\N=C\1/c2c(N(C/1=O)c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2O2/c1-25-19-14-8-6-12-17(19)22-20-16-11-5-7-13-18(16)23(21(20)24)15-9-3-2-4-10-15/h2-14H,1H3/b22-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -5.7276  SlogP: 4.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101774  Sterimol/B1: 2.26995  Sterimol/B2: 2.43115  Sterimol/B3: 5.05334
  Sterimol/B4: 7.93603  Sterimol/L: 15.9426 
 
 Surface and Volume Properties
  Accessible surface: 572.658  Positive charged surface: 341.602  Negative charged surface: 231.056  Volume: 317.875
  Hydrophobic surface: 509.284  Hydrophilic surface: 63.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.