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PUBCHEM-ZINC00989042

 MMsINC code: MMs02750872
Type: Neutral
Formula: C24H20N2O5
SMILES:   O1C(=CC=2OC(N)=C(C#N)C(C=2C1=O)c1cc(OC)c(OCc2ccccc2)cc1)C
InChI:   InChI=1/C24H20N2O5/c1-14-10-20-22(24(27)30-14)21(17(12-25)23(26)31-20)16-8-9-18(19(11-16)28-2)29-13-15-6-4-3-5-7-15/h3-11,21H,13,26H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.3956  SlogP: 4.06298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16173  Sterimol/B1: 2.10252  Sterimol/B2: 4.75719  Sterimol/B3: 5.83437
  Sterimol/B4: 10.1465  Sterimol/L: 18.1935 
 
 Surface and Volume Properties
  Accessible surface: 694.055  Positive charged surface: 424.091  Negative charged surface: 269.963  Volume: 383.625
  Hydrophobic surface: 509.459  Hydrophilic surface: 184.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.