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PUBCHEM-ZINC06015977

 MMsINC code: MMs03491753
Type: Tautomer
Formula: C21H16N2O3
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C21H16N2O3/c1-13(23)18(11-22)19(24)12-26-21(25)20-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)20/h2-10,18,23H,12H2,1H3/b23-13+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=104.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -6.52704  SlogP: 3.89835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560925  Sterimol/B1: 3.29878  Sterimol/B2: 4.61701  Sterimol/B3: 5.69603
  Sterimol/B4: 6.5035  Sterimol/L: 15.7809 
 
 Surface and Volume Properties
  Accessible surface: 600.458  Positive charged surface: 298.651  Negative charged surface: 281.515  Volume: 329.75
  Hydrophobic surface: 437.716  Hydrophilic surface: 162.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03491752
PUBCHEM-ZINC06015977