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ASINEX-ZINC00355695

 MMsINC code: MMs00123480
Type: Tautomer
Formula: C19H16N2
SMILES:   n1c2c(n(C)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C19H16N2/c1-21-18-12-5-4-11-17(18)20-19(21)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.351 g/mol  logS: -5.21122  SlogP: 4.67647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122339  Sterimol/B1: 2.23931  Sterimol/B2: 3.58483  Sterimol/B3: 3.84441
  Sterimol/B4: 7.3587  Sterimol/L: 13.5799 
 
 Surface and Volume Properties
  Accessible surface: 505.273  Positive charged surface: 300.274  Negative charged surface: 195.661  Volume: 280.75
  Hydrophobic surface: 491.403  Hydrophilic surface: 13.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00123479
ASINEX-ZINC00355695