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PUBCHEM-ZINC03629153

 MMsINC code: MMs03026887
Type: Neutral
Formula: C26H26N2O3
SMILES:   O=C1NC(=O)N(COCc2ccccc2)C(Cc2cc3c(cc2)cccc3)=C1CCC
InChI:   InChI=1/C26H26N2O3/c1-2-8-23-24(16-20-13-14-21-11-6-7-12-22(21)15-20)28(26(30)27-25(23)29)18-31-17-19-9-4-3-5-10-19/h3-7,9-15H,2,8,16-18H2,1H3,(H,27,29,30)

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Potential Energy
Epot(MMFF94)=85.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.97654  SlogP: 5.42897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12449  Sterimol/B1: 2.11441  Sterimol/B2: 2.16649  Sterimol/B3: 7.07248
  Sterimol/B4: 9.94545  Sterimol/L: 18.5406 
 
 Surface and Volume Properties
  Accessible surface: 688.473  Positive charged surface: 390.339  Negative charged surface: 288.592  Volume: 408.75
  Hydrophobic surface: 542.011  Hydrophilic surface: 146.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.