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ASINEX-ZINC00761405

MMsINC code: MMs00157621

Type: Tautomer
Formula: C15H16N2
SMILES:   n1ccccc1CN1CCc2c(C1)cccc2
InChI:   InChI=1/C15H16N2/c1-2-6-14-11-17(10-8-13(14)5-1)12-15-7-3-4-9-16-15/h1-7,9H,8,10-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.307 g/mol  logS: -2.10288  SlogP: 3.17267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101265  Sterimol/B1: 2.95227  Sterimol/B2: 3.4869  Sterimol/B3: 4.03218
  Sterimol/B4: 5.76875  Sterimol/L: 13.3127 
 
 Surface and Volume Properties
  Accessible surface: 464.571  Positive charged surface: 314.616  Negative charged surface: 149.955  Volume: 236.75
  Hydrophobic surface: 449.026  Hydrophilic surface: 15.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Parent related molecule:


MMs00157620
ASINEX-ZINC00761405