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MDPI-ZINC04265203

 MMsINC code: MMs02185165
Type: Neutral
Formula: C27H20N2O3
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\c1c3c(ccc1O)cccc3)/C)c1ccccc1)cccc2
InChI:   InChI=1/C27H20N2O3/c1-17(28-25-20-12-6-5-9-18(20)15-16-23(25)30)24-26(31)21-13-7-8-14-22(21)29(27(24)32)19-10-3-2-4-11-19/h2-16,30-31H,1H3/b28-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.468 g/mol  logS: -7.39  SlogP: 6.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525223  Sterimol/B1: 2.24264  Sterimol/B2: 4.91543  Sterimol/B3: 5.36113
  Sterimol/B4: 7.08391  Sterimol/L: 16.3117 
 
 Surface and Volume Properties
  Accessible surface: 673.181  Positive charged surface: 362.688  Negative charged surface: 302.049  Volume: 400.75
  Hydrophobic surface: 595.31  Hydrophilic surface: 77.871
 
 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.