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IFLAB-ZINC02687046

 MMsINC code: MMs01993467
Type: Neutral
Formula: C27H27N3O4
SMILES:   O\1c2c(C=C(C(=O)Nc3cc(C)c(cc3)C)/C/1=N\c1ccc(OCC)cc1)c(cnc2C
)CO
InChI:   InChI=1/C27H27N3O4/c1-5-33-22-10-8-20(9-11-22)30-27-24(26(32)29-21-7-6-16(2)17(3)12-21)13-23-19(15-31)14-28-18(4)25(23)34-27/h6-14,31H,5,15H2,1-4H3,(H,29,32)/b30-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.53 g/mol  logS: -6.84735  SlogP: 5.30896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063274  Sterimol/B1: 2.59362  Sterimol/B2: 2.76117  Sterimol/B3: 4.8627
  Sterimol/B4: 8.99797  Sterimol/L: 17.0356 
 
 Surface and Volume Properties
  Accessible surface: 710.526  Positive charged surface: 480.741  Negative charged surface: 229.785  Volume: 435.375
  Hydrophobic surface: 565.367  Hydrophilic surface: 145.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.