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ASINEX-ZINC02473596

MMsINC code: MMs00272231

Type: Neutral
Formula: C14H14N2O
SMILES:   OCCCc1[nH]c2c(n1)cc1c(c2)cccc1
InChI:   InChI=1/C14H14N2O/c17-7-3-6-14-15-12-8-10-4-1-2-5-11(10)9-13(12)16-14/h1-2,4-5,8-9,17H,3,6-7H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -3.54854  SlogP: 2.64097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224028  Sterimol/B1: 2.55548  Sterimol/B2: 3.49241  Sterimol/B3: 3.66928
  Sterimol/B4: 4.48405  Sterimol/L: 15.985 
 
 Surface and Volume Properties
  Accessible surface: 471.229  Positive charged surface: 303.014  Negative charged surface: 157.144  Volume: 225.25
  Hydrophobic surface: 374.172  Hydrophilic surface: 97.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.