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PUBCHEM-ZINC06192491

 MMsINC code: MMs03592447
Type: Neutral
Formula: C16H19N3O
SMILES:   OCCCc1ccccc1-c1ccccc1/C(=N\N)/N
InChI:   InChI=1/C16H19N3O/c17-16(19-18)15-10-4-3-9-14(15)13-8-2-1-6-12(13)7-5-11-20/h1-4,6,8-10,20H,5,7,11,18H2,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.562 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: 0.632501  Sterimol/B1: 3.63282  Sterimol/B2: 4.39826  Sterimol/B3: 5.59741
  Sterimol/B4: 5.6407  Sterimol/L: 11.7607 
 
 Surface and Volume Properties
  Accessible surface: 493.436  Positive charged surface: 333.224  Negative charged surface: 158.828  Volume: 272
  Hydrophobic surface: 336.231  Hydrophilic surface: 157.205
 
 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.