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CHEMBLOCK-ZINC00556502

 MMsINC code: MMs00505467
Type: Neutral
Formula: C18H14N2O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C18H14N2O3/c21-18(12-6-7-16-17(11-12)23-10-9-22-16)20-15-5-1-4-14-13(15)3-2-8-19-14/h1-8,11H,9-10H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.19301  SlogP: 3.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167897  Sterimol/B1: 2.46437  Sterimol/B2: 2.54797  Sterimol/B3: 3.55454
  Sterimol/B4: 7.40077  Sterimol/L: 16.8017 
 
 Surface and Volume Properties
  Accessible surface: 524.956  Positive charged surface: 337.416  Negative charged surface: 182.044  Volume: 281.5
  Hydrophobic surface: 452.54  Hydrophilic surface: 72.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.