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PUBCHEM-ZINC02426580

 MMsINC code: MMs02887418
Type: Neutral
Formula: C28H23N3O
SMILES:   O(CCCn1c2c(c3nc4c(nc13)cccc4)cccc2C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H23N3O/c1-19-8-6-11-23-26-28(30-25-13-5-4-12-24(25)29-26)31(27(19)23)16-7-17-32-22-15-14-20-9-2-3-10-21(20)18-22/h2-6,8-15,18H,7,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -8.47793  SlogP: 6.93482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509317  Sterimol/B1: 3.3179  Sterimol/B2: 3.34235  Sterimol/B3: 5.08323
  Sterimol/B4: 10.4563  Sterimol/L: 20.055 
 
 Surface and Volume Properties
  Accessible surface: 723.391  Positive charged surface: 408.435  Negative charged surface: 299.082  Volume: 413.875
  Hydrophobic surface: 677.233  Hydrophilic surface: 46.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.