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PUBCHEM-ZINC05902837

 MMsINC code: MMs03436857
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C20H30N2O3/c1-19(2)12-15(13-20(3,4)22-19)21-18(23)10-8-14-7-9-16(24-5)17(11-14)25-6/h7-11,15,22H,12-13H2,1-6H3,(H,21,23)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -3.76575  SlogP: 3.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057146  Sterimol/B1: 2.29179  Sterimol/B2: 4.29956  Sterimol/B3: 5.20559
  Sterimol/B4: 6.53428  Sterimol/L: 18.5842 
 
 Surface and Volume Properties
  Accessible surface: 655.258  Positive charged surface: 478.646  Negative charged surface: 176.613  Volume: 360.875
  Hydrophobic surface: 519.68  Hydrophilic surface: 135.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03436858
PUBCHEM-ZINC05902837