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PUBCHEM-ZINC06026002

 MMsINC code: MMs03500930
Type: Neutral
Formula: C28H30N2O2
SMILES:   O=C1C(\C=C/2\N(c3c(cccc3)C\2(C)C)C)C(=O)C1\C=C/1\N(c2c(cccc2
)C\1(C)C)C
InChI:   InChI=1/C28H30N2O2/c1-27(2)19-11-7-9-13-21(19)29(5)23(27)15-17-25(31)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)30(24)6/h7-18H,1-6H3/b23-15+,24-16+/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.6761  SlogP: 4.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416888  Sterimol/B1: 2.36655  Sterimol/B2: 3.09677  Sterimol/B3: 5.49516
  Sterimol/B4: 6.63026  Sterimol/L: 20.4404 
 
 Surface and Volume Properties
  Accessible surface: 700.148  Positive charged surface: 434.873  Negative charged surface: 262.558  Volume: 435.625
  Hydrophobic surface: 556.656  Hydrophilic surface: 143.492
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.