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ENAMINE-ZINC03219204

 MMsINC code: MMs01312230
Type: Neutral
Formula: C20H14N2O3
SMILES:   O(C(=O)c1cc2c(cc1)cccc2)CC(=O)Nc1ccccc1C#N
InChI:   InChI=1/C20H14N2O3/c21-12-17-7-3-4-8-18(17)22-19(23)13-25-20(24)16-10-9-14-5-1-2-6-15(14)11-16/h1-11H,13H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.343 g/mol  logS: -5.99185  SlogP: 3.50698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740374  Sterimol/B1: 2.81789  Sterimol/B2: 2.86478  Sterimol/B3: 3.60604
  Sterimol/B4: 5.94518  Sterimol/L: 19.2396 
 
 Surface and Volume Properties
  Accessible surface: 604.147  Positive charged surface: 309.373  Negative charged surface: 283.703  Volume: 314
  Hydrophobic surface: 455.472  Hydrophilic surface: 148.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.