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CHEMBLOCK-ZINC04457952

 MMsINC code: MMs00551913
Type: Neutral
Formula: C23H15N3O3
SMILES:   O1Cc2c(ccc(c2)-c2oc(cc2)\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)C1=O
InChI:   InChI=1/C23H15N3O3/c1-13-2-6-19-20(8-13)26-22(25-19)15(11-24)10-17-4-7-21(29-17)14-3-5-18-16(9-14)12-28-23(18)27/h2-10H,12H2,1H3,(H,25,26)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.391 g/mol  logS: -7.39544  SlogP: 5.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251209  Sterimol/B1: 2.3784  Sterimol/B2: 2.51197  Sterimol/B3: 3.24632
  Sterimol/B4: 7.22539  Sterimol/L: 21.1191 
 
 Surface and Volume Properties
  Accessible surface: 645.507  Positive charged surface: 355.349  Negative charged surface: 290.158  Volume: 352.5
  Hydrophobic surface: 470.607  Hydrophilic surface: 174.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.