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PUBCHEM-ZINC05597078

 MMsINC code: MMs03318559
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1CC\N=C\c2c(OCc3nc(COc4c(\C=N\CC1)cccc4)ccc3)cccc2
InChI:   InChI=1/C25H25N3O3/c1-3-10-24-20(6-1)16-26-12-14-29-15-13-27-17-21-7-2-4-11-25(21)31-19-23-9-5-8-22(28-23)18-30-24/h1-11,16-17H,12-15,18-19H2/b26-16+,27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.56238  SlogP: 4.6404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401886  Sterimol/B1: 2.57289  Sterimol/B2: 4.03063  Sterimol/B3: 6.12314
  Sterimol/B4: 7.18755  Sterimol/L: 18.0527 
 
 Surface and Volume Properties
  Accessible surface: 680.381  Positive charged surface: 466.225  Negative charged surface: 214.156  Volume: 410.125
  Hydrophobic surface: 619.554  Hydrophilic surface: 60.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.