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PUBCHEM-ZINC06192492

 MMsINC code: MMs03592448
Type: Neutral
Formula: C16H18N2O2
SMILES:   OCCCc1ccccc1-c1ccccc1/C(=N\O)/N
InChI:   InChI=1/C16H18N2O2/c17-16(18-20)15-10-4-3-9-14(15)13-8-2-1-6-12(13)7-5-11-19/h1-4,6,8-10,19-20H,5,7,11H2,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.91286  SlogP: 2.37297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.565253  Sterimol/B1: 3.82829  Sterimol/B2: 3.85451  Sterimol/B3: 5.65261
  Sterimol/B4: 6.05088  Sterimol/L: 11.8751 
 
 Surface and Volume Properties
  Accessible surface: 489.706  Positive charged surface: 324.07  Negative charged surface: 164.251  Volume: 266.875
  Hydrophobic surface: 336.126  Hydrophilic surface: 153.58
 
 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.