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CHEMBLOCK-ZINC01429980

 MMsINC code: MMs00523191
Type: Neutral
Formula: C19H19N3O3
SMILES:   O=C1NC(=O)N(C=C1NCc1ccccc1)COCc1ccccc1
InChI:   InChI=1/C19H19N3O3/c23-18-17(20-11-15-7-3-1-4-8-15)12-22(19(24)21-18)14-25-13-16-9-5-2-6-10-16/h1-10,12,20H,11,13-14H2,(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.52349  SlogP: 2.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084652  Sterimol/B1: 2.94858  Sterimol/B2: 3.31317  Sterimol/B3: 4.65274
  Sterimol/B4: 7.46547  Sterimol/L: 17.5869 
 
 Surface and Volume Properties
  Accessible surface: 614.793  Positive charged surface: 366.38  Negative charged surface: 248.413  Volume: 323.25
  Hydrophobic surface: 472.268  Hydrophilic surface: 142.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.