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PUBCHEM-ZINC01468203

 MMsINC code: MMs02810355
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\N2C(=NC\1=O)CCCCC2
InChI:   InChI=1/C16H18N2O2/c1-20-13-8-6-12(7-9-13)11-14-16(19)17-15-5-3-2-4-10-18(14)15/h6-9,11H,2-5,10H2,1H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.31376  SlogP: 2.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343464  Sterimol/B1: 2.90424  Sterimol/B2: 3.06242  Sterimol/B3: 3.79735
  Sterimol/B4: 3.98456  Sterimol/L: 16.7262 
 
 Surface and Volume Properties
  Accessible surface: 497.313  Positive charged surface: 349.417  Negative charged surface: 147.896  Volume: 266.375
  Hydrophobic surface: 423.91  Hydrophilic surface: 73.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.