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PUBCHEM-ZINC06192486

 MMsINC code: MMs03592444
Type: Neutral
Formula: C16H19N3O
SMILES:   OCCCc1ccccc1-c1cc(ccc1)/C(=N\N)/N
InChI:   InChI=1/C16H19N3O/c17-16(19-18)14-7-3-6-13(11-14)15-9-2-1-5-12(15)8-4-10-20/h1-3,5-7,9,11,20H,4,8,10,18H2,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -4.27833  SlogP: 1.85747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208841  Sterimol/B1: 3.29214  Sterimol/B2: 3.67833  Sterimol/B3: 5.14485
  Sterimol/B4: 8.53529  Sterimol/L: 12.8577 
 
 Surface and Volume Properties
  Accessible surface: 518.299  Positive charged surface: 337.013  Negative charged surface: 178.761  Volume: 274.25
  Hydrophobic surface: 330.447  Hydrophilic surface: 187.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.