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MDPI-ZINC04268122

 MMsINC code: MMs02186389
Type: Neutral
Formula: C25H17NO4
SMILES:   O1c2c(C=C(/C(=N\c3cc4c(cc3)C(=O)C3C(C=CC=C3)C4=O)/C)C1=O)ccc
c2
InChI:   InChI=1/C25H17NO4/c1-14(20-12-15-6-2-5-9-22(15)30-25(20)29)26-16-10-11-19-21(13-16)24(28)18-8-4-3-7-17(18)23(19)27/h2-13,17-18H,1H3/b26-14+/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -6.47003  SlogP: 4.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187189  Sterimol/B1: 2.33537  Sterimol/B2: 2.67273  Sterimol/B3: 4.0396
  Sterimol/B4: 5.96905  Sterimol/L: 20.9674 
 
 Surface and Volume Properties
  Accessible surface: 632.04  Positive charged surface: 340.445  Negative charged surface: 291.595  Volume: 367.25
  Hydrophobic surface: 477.085  Hydrophilic surface: 154.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.