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AURORAFEINCHEMIE-ZINC03953778

 MMsINC code: MMs00458408
Type: Neutral
Formula: C25H16N2O3
SMILES:   OC=1c2c3n(c4c(c3cc(-c3c5c(ncc3)cccc5)c2O)cccc4)C(=O)C=1C
InChI:   InChI=1/C25H16N2O3/c1-13-23(28)21-22-17(16-7-3-5-9-20(16)27(22)25(13)30)12-18(24(21)29)14-10-11-26-19-8-4-2-6-15(14)19/h2-12,28-29H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.414 g/mol  logS: -6.775  SlogP: 5.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100436  Sterimol/B1: 2.24171  Sterimol/B2: 4.01314  Sterimol/B3: 4.75738
  Sterimol/B4: 10.226  Sterimol/L: 15.8387 
 
 Surface and Volume Properties
  Accessible surface: 604.04  Positive charged surface: 338.253  Negative charged surface: 249.918  Volume: 360.125
  Hydrophobic surface: 498.202  Hydrophilic surface: 105.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.