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ASINEX-ZINC04719075

 MMsINC code: MMs00364942
Type: Neutral
Formula: C24H20N4O
SMILES:   O=C(N\N=C/c1c2c([nH]c1)cccc2)CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H20N4O/c29-24(27-26-16-17-15-25-21-10-4-1-7-18(17)21)13-14-28-22-11-5-2-8-19(22)20-9-3-6-12-23(20)28/h1-12,15-16,25H,13-14H2,(H,27,29)/b26-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -5.767  SlogP: 5.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104671  Sterimol/B1: 3.7582  Sterimol/B2: 5.24984  Sterimol/B3: 5.68091
  Sterimol/B4: 6.56213  Sterimol/L: 17.7715 
 
 Surface and Volume Properties
  Accessible surface: 667.785  Positive charged surface: 357.779  Negative charged surface: 293.383  Volume: 372.75
  Hydrophobic surface: 544.814  Hydrophilic surface: 122.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.