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PUBCHEM-ZINC05766278

 MMsINC code: MMs03379506
Type: Neutral
Formula: C20H29NO
SMILES:   O\N=C/C=C(/C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H29NO/c1-16(8-6-9-17(2)13-15-21-22)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15,22H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13-,21-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -7.44936  SlogP: 5.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15316  Sterimol/B1: 2.33522  Sterimol/B2: 3.27699  Sterimol/B3: 5.92147
  Sterimol/B4: 6.8701  Sterimol/L: 15.3558 
 
 Surface and Volume Properties
  Accessible surface: 600.471  Positive charged surface: 406.174  Negative charged surface: 194.297  Volume: 335.875
  Hydrophobic surface: 463.78  Hydrophilic surface: 136.691
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.