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ASINEX-ZINC00184095

 MMsINC code: MMs00087280
Type: Tautomer
Formula: C19H16N2
SMILES:   n1c2c(n(Cc3c4c(ccc3)cccc4)c1C)cccc2
InChI:   InChI=1/C19H16N2/c1-14-20-18-11-4-5-12-19(18)21(14)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.351 g/mol  logS: -5.33666  SlogP: 4.81262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133099  Sterimol/B1: 2.11874  Sterimol/B2: 3.4101  Sterimol/B3: 3.43363
  Sterimol/B4: 8.4499  Sterimol/L: 12.3394 
 
 Surface and Volume Properties
  Accessible surface: 487.059  Positive charged surface: 266.878  Negative charged surface: 209.959  Volume: 278.625
  Hydrophobic surface: 450.804  Hydrophilic surface: 36.255
 
 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:


MMs00087279
ASINEX-ZINC00184095