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PUBCHEM-ZINC05766281

 MMsINC code: MMs03379508
Type: Neutral
Formula: C22H33NO
SMILES:   O=C(NC\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C
InChI:   InChI=1/C22H33NO/c1-17(9-7-10-18(2)14-16-23-20(4)24)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3,(H,23,24)/b10-7-,13-12+,17-9+,18-14-

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Potential Energy
Epot(MMFF94)=84.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.512 g/mol  logS: -7.78152  SlogP: 5.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152387  Sterimol/B1: 2.98451  Sterimol/B2: 3.22716  Sterimol/B3: 5.87482
  Sterimol/B4: 8.29157  Sterimol/L: 15.4291 
 
 Surface and Volume Properties
  Accessible surface: 662.913  Positive charged surface: 462.538  Negative charged surface: 200.375  Volume: 372.75
  Hydrophobic surface: 558.902  Hydrophilic surface: 104.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.