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PUBCHEM-ZINC06622268

 MMsINC code: MMs03826103
Type: Neutral
Formula: C24H19N3O2
SMILES:   O\1c2c(C=C(/C/1=N\c1cc(ccc1)C)c1[nH]c3c(n1)cccc3)cc(OC)cc2
InChI:   InChI=1/C24H19N3O2/c1-15-6-5-7-17(12-15)25-24-19(23-26-20-8-3-4-9-21(20)27-23)14-16-13-18(28-2)10-11-22(16)29-24/h3-14H,1-2H3,(H,26,27)/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -7.24294  SlogP: 5.54312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735103  Sterimol/B1: 2.41704  Sterimol/B2: 4.24864  Sterimol/B3: 4.65097
  Sterimol/B4: 6.69064  Sterimol/L: 17.5392 
 
 Surface and Volume Properties
  Accessible surface: 603.357  Positive charged surface: 388.873  Negative charged surface: 214.484  Volume: 365.875
  Hydrophobic surface: 533.831  Hydrophilic surface: 69.526
 
 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.