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PUBCHEM-ZINC05112364

 MMsINC code: MMs03200830
Type: Neutral
Formula: C19H27NO
SMILES:   OC1CCCC2(NC(CCC2)CCCC#C)C1\C=C/C#C
InChI:   InChI=1/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,6,12,16-18,20-21H,5,7-11,13-15H2/b12-6-/t16-,17+,18+,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=372.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.431 g/mol  logS: -3.6752  SlogP: 3.02122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217873  Sterimol/B1: 3.04139  Sterimol/B2: 4.35908  Sterimol/B3: 5.02768
  Sterimol/B4: 5.71357  Sterimol/L: 15.1129 
 
 Surface and Volume Properties
  Accessible surface: 526.15  Positive charged surface: 340.791  Negative charged surface: 185.359  Volume: 308.125
  Hydrophobic surface: 485.948  Hydrophilic surface: 40.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03200831
PUBCHEM-ZINC05112364