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CHEMSTAR-ZINC04015370

 MMsINC code: MMs01086867
Type: Neutral
Formula: C24H17N3O2
SMILES:   Oc1cc2c(cc1C(=O)NN=C1c3c(Nc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C24H17N3O2/c28-22-14-16-8-2-1-7-15(16)13-19(22)24(29)27-26-23-17-9-3-5-11-20(17)25-21-12-6-4-10-18(21)23/h1-14,28H,(H,25,26)(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -7.0956  SlogP: 4.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226693  Sterimol/B1: 2.097  Sterimol/B2: 4.04654  Sterimol/B3: 4.28222
  Sterimol/B4: 7.39196  Sterimol/L: 18.0756 
 
 Surface and Volume Properties
  Accessible surface: 617.624  Positive charged surface: 336.596  Negative charged surface: 270.786  Volume: 357
  Hydrophobic surface: 504.123  Hydrophilic surface: 113.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.