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PUBCHEM-ZINC05886219

 MMsINC code: MMs03429109
Type: Neutral
Formula: C21H28N2O2
SMILES:   O1CCN(CC1)C1=C(Cc2cc(cc(c2)C)C)C(CC)=C(NC1=O)C
InChI:   InChI=1/C21H28N2O2/c1-5-18-16(4)22-21(24)20(23-6-8-25-9-7-23)19(18)13-17-11-14(2)10-15(3)12-17/h10-12H,5-9,13H2,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.57039  SlogP: 3.24601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240656  Sterimol/B1: 2.41831  Sterimol/B2: 3.44923  Sterimol/B3: 5.64696
  Sterimol/B4: 9.29945  Sterimol/L: 12.7942 
 
 Surface and Volume Properties
  Accessible surface: 583.824  Positive charged surface: 404.171  Negative charged surface: 179.652  Volume: 352.125
  Hydrophobic surface: 492.12  Hydrophilic surface: 91.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.