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PUBCHEM-ZINC06191736

 MMsINC code: MMs03591777
Type: Neutral
Formula: C16H18N2O2
SMILES:   OCCCc1cc(ccc1)-c1cc(ccc1)/C(=N\O)/N
InChI:   InChI=1/C16H18N2O2/c17-16(18-20)15-8-2-7-14(11-15)13-6-1-4-12(10-13)5-3-9-19/h1-2,4,6-8,10-11,19-20H,3,5,9H2,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8741 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: 0.0247953  Sterimol/B1: 2.55406  Sterimol/B2: 2.6497  Sterimol/B3: 3.59755
  Sterimol/B4: 7.79192  Sterimol/L: 16.7488 
 
 Surface and Volume Properties
  Accessible surface: 534.021  Positive charged surface: 322.614  Negative charged surface: 200.336  Volume: 272.125
  Hydrophobic surface: 349.809  Hydrophilic surface: 184.212
 
 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.