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IBS-ZINC03999167

 MMsINC code: MMs01873634
Type: Neutral
Formula: C28H27NO2
SMILES:   O1C23N(c4c1cccc4)C(=CC(C2CCCC3)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C28H27NO2/c1-30-22-16-14-21(15-17-22)26-19-23(20-9-3-2-4-10-20)24-11-7-8-18-28(24)29(26)25-12-5-6-13-27(25)31-28/h2-6,9-10,12-17,19,23-24H,7-8,11,18H2,1H3/t23-,24-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=135.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.529 g/mol  logS: -7.15559  SlogP: 6.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162791  Sterimol/B1: 3.68367  Sterimol/B2: 3.92993  Sterimol/B3: 4.43966
  Sterimol/B4: 9.71288  Sterimol/L: 15.6923 
 
 Surface and Volume Properties
  Accessible surface: 671.713  Positive charged surface: 443.311  Negative charged surface: 228.402  Volume: 413.75
  Hydrophobic surface: 652.056  Hydrophilic surface: 19.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.