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PUBCHEM-ZINC05385873

 MMsINC code: MMs03254738
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(\C=C\Cn1c2c(nc1C(O)C)cccc2)CC
InChI:   InChI=1/C14H18N2O2/c1-3-18-10-6-9-16-13-8-5-4-7-12(13)15-14(16)11(2)17/h4-8,10-11,17H,3,9H2,1-2H3/b10-6+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.24928  SlogP: 3.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981069  Sterimol/B1: 2.51757  Sterimol/B2: 3.63367  Sterimol/B3: 4.55837
  Sterimol/B4: 7.20847  Sterimol/L: 15.019 
 
 Surface and Volume Properties
  Accessible surface: 512.539  Positive charged surface: 334.282  Negative charged surface: 178.257  Volume: 253.375
  Hydrophobic surface: 374.375  Hydrophilic surface: 138.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.