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CHEMBLOCK-ZINC00061650

 MMsINC code: MMs00492190
Type: Neutral
Formula: C22H15N3O
SMILES:   O(C)c1ccc(\N=C/2\c3c(-c4nc5c(nc\24)cccc5)cccc3)cc1
InChI:   InChI=1/C22H15N3O/c1-26-15-12-10-14(11-13-15)23-20-16-6-2-3-7-17(16)21-22(20)25-19-9-5-4-8-18(19)24-21/h2-13H,1H3/b23-20-

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Potential Energy
Epot(MMFF94)=159.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.382 g/mol  logS: -5.6285  SlogP: 4.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343432  Sterimol/B1: 2.52658  Sterimol/B2: 3.72967  Sterimol/B3: 4.35406
  Sterimol/B4: 8.22147  Sterimol/L: 16.1145 
 
 Surface and Volume Properties
  Accessible surface: 572.374  Positive charged surface: 338.557  Negative charged surface: 228.123  Volume: 324.625
  Hydrophobic surface: 506.711  Hydrophilic surface: 65.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.