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PUBCHEM-ZINC05886230

 MMsINC code: MMs03429112
Type: Neutral
Formula: C20H26N2O3
SMILES:   O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1NC(OCC)=O
InChI:   InChI=1/C20H26N2O3/c1-6-16-14(5)21-19(23)18(22-20(24)25-7-2)17(16)11-15-9-12(3)8-13(4)10-15/h8-10H,6-7,11H2,1-5H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.95762  SlogP: 3.65991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129647  Sterimol/B1: 2.30231  Sterimol/B2: 4.62054  Sterimol/B3: 5.54385
  Sterimol/B4: 7.49116  Sterimol/L: 14.7486 
 
 Surface and Volume Properties
  Accessible surface: 597.702  Positive charged surface: 385.381  Negative charged surface: 212.321  Volume: 346.125
  Hydrophobic surface: 452.705  Hydrophilic surface: 144.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.