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ASINEX-ZINC04714074

 MMsINC code: MMs00363662
Type: Neutral
Formula: C21H15NO2
SMILES:   O1C(=N\C(=C\c2c3c(ccc2)cccc3)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C21H15NO2/c1-14-9-11-16(12-10-14)20-22-19(21(23)24-20)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-13H,1H3/b19-13-

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Potential Energy
Epot(MMFF94)=107.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -7.40881  SlogP: 4.49272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645537  Sterimol/B1: 2.29183  Sterimol/B2: 2.79066  Sterimol/B3: 3.51465
  Sterimol/B4: 7.28794  Sterimol/L: 17.8838 
 
 Surface and Volume Properties
  Accessible surface: 562.296  Positive charged surface: 284.576  Negative charged surface: 268.005  Volume: 307.125
  Hydrophobic surface: 484.237  Hydrophilic surface: 78.059
 
 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.