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PUBCHEM-ZINC06714796

 MMsINC code: MMs03848385
Type: Neutral
Formula: C24H19N3O2
SMILES:   O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)CC#C)cccc3)cccc2
InChI:   InChI=1/C24H19N3O2/c1-3-12-27-16-19(20-10-6-7-11-22(20)27)15-25-26-24(28)21-13-17-8-4-5-9-18(17)14-23(21)29-2/h1,4-11,13-16H,12H2,2H3,(H,26,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.56897  SlogP: 4.46661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148662  Sterimol/B1: 2.45938  Sterimol/B2: 2.8257  Sterimol/B3: 4.1187
  Sterimol/B4: 9.01716  Sterimol/L: 19.6694 
 
 Surface and Volume Properties
  Accessible surface: 687.099  Positive charged surface: 384.677  Negative charged surface: 285.353  Volume: 378.375
  Hydrophobic surface: 583.098  Hydrophilic surface: 104.001
 
 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.