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PUBCHEM-ZINC05731997

 MMsINC code: MMs03363699
Type: Neutral
Formula: C19H28N2O2
SMILES:   OC(CCCC)(CCCC)C(=O)N\N=C\C=C/c1ccccc1
InChI:   InChI=1/C19H28N2O2/c1-3-5-14-19(23,15-6-4-2)18(22)21-20-16-10-13-17-11-8-7-9-12-17/h7-13,16,23H,3-6,14-15H2,1-2H3,(H,21,22)/b13-10-,20-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -5.19237  SlogP: 3.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10347  Sterimol/B1: 3.00238  Sterimol/B2: 3.72387  Sterimol/B3: 5.6648
  Sterimol/B4: 7.84635  Sterimol/L: 18.1412 
 
 Surface and Volume Properties
  Accessible surface: 652.233  Positive charged surface: 433.999  Negative charged surface: 218.234  Volume: 341
  Hydrophobic surface: 524.234  Hydrophilic surface: 127.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.