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ASINEX-ZINC00178681

 MMsINC code: MMs00085667
Type: Neutral
Formula: C18H17N3O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C18H17N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10H,1,9,11-12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.31602  SlogP: 4.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656705  Sterimol/B1: 2.1788  Sterimol/B2: 3.45866  Sterimol/B3: 3.9627
  Sterimol/B4: 8.31459  Sterimol/L: 17.1208 
 
 Surface and Volume Properties
  Accessible surface: 568.847  Positive charged surface: 362.332  Negative charged surface: 206.515  Volume: 300.125
  Hydrophobic surface: 424.552  Hydrophilic surface: 144.295
 
 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.