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PUBCHEM-ZINC05800706

 MMsINC code: MMs03392186
Type: Neutral
Formula: C28H20N2O2
SMILES:   O1c2c(C=C(C3=Nc4c(NC(C3)c3cc5c(cc3)cccc5)cccc4)C1=O)cccc2
InChI:   InChI=1/C28H20N2O2/c31-28-22(16-21-9-3-6-12-27(21)32-28)26-17-25(29-23-10-4-5-11-24(23)30-26)20-14-13-18-7-1-2-8-19(18)15-20/h1-16,25,29H,17H2/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=176.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -8.50357  SlogP: 6.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197405  Sterimol/B1: 2.44952  Sterimol/B2: 3.99282  Sterimol/B3: 5.3828
  Sterimol/B4: 9.18778  Sterimol/L: 16.2448 
 
 Surface and Volume Properties
  Accessible surface: 641.148  Positive charged surface: 359.079  Negative charged surface: 272.422  Volume: 395.75
  Hydrophobic surface: 572.33  Hydrophilic surface: 68.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.