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PUBCHEM-ZINC02895507

 MMsINC code: MMs02955690
Type: Neutral
Formula: C28H27N3O2
SMILES:   O=C(N\C(=C/c1ccc(cc1)C)\C(=O)NCCc1c2c([nH]c1)cccc2)c1cc(ccc1
)C
InChI:   InChI=1/C28H27N3O2/c1-19-10-12-21(13-11-19)17-26(31-27(32)22-7-5-6-20(2)16-22)28(33)29-15-14-23-18-30-25-9-4-3-8-24(23)25/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.543 g/mol  logS: -7.10996  SlogP: 4.91451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595426  Sterimol/B1: 2.6973  Sterimol/B2: 4.28825  Sterimol/B3: 5.01952
  Sterimol/B4: 11.6269  Sterimol/L: 19.1048 
 
 Surface and Volume Properties
  Accessible surface: 787.169  Positive charged surface: 453.614  Negative charged surface: 329.446  Volume: 439.625
  Hydrophobic surface: 672.52  Hydrophilic surface: 114.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.