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PUBCHEM-ZINC06425283

 MMsINC code: MMs03724812
Type: Neutral
Formula: C23H32N2O3
SMILES:   O=C1N(CC(OCC)=O)C(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(C)C
InChI:   InChI=1/C23H32N2O3/c1-8-19-17(5)25(14-21(26)28-9-2)23(27)22(24(6)7)20(19)13-18-11-15(3)10-16(4)12-18/h10-12H,8-9,13-14H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -4.9083  SlogP: 3.75091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120768  Sterimol/B1: 2.33381  Sterimol/B2: 2.46047  Sterimol/B3: 6.08113
  Sterimol/B4: 8.77016  Sterimol/L: 17.6547 
 
 Surface and Volume Properties
  Accessible surface: 676.881  Positive charged surface: 476.317  Negative charged surface: 200.564  Volume: 399.75
  Hydrophobic surface: 569.161  Hydrophilic surface: 107.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.