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ASINEX-ZINC00297030

 MMsINC code: MMs00112447
Type: Neutral
Formula: C15H23NO
SMILES:   O=C1NC2=C(CCCCCCCCCC2)C=C1
InChI:   InChI=1/C15H23NO/c17-15-12-11-13-9-7-5-3-1-2-4-6-8-10-14(13)16-15/h11-12H,1-10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -4.71972  SlogP: 3.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123664  Sterimol/B1: 2.47942  Sterimol/B2: 3.68349  Sterimol/B3: 3.97346
  Sterimol/B4: 6.28683  Sterimol/L: 12.2299 
 
 Surface and Volume Properties
  Accessible surface: 440.407  Positive charged surface: 303.348  Negative charged surface: 137.06  Volume: 254.75
  Hydrophobic surface: 370.303  Hydrophilic surface: 70.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.