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NANOSIN-ZINC01515678

 MMsINC code: MMs02198546
Type: Neutral
Formula: C24H20N2O4
SMILES:   OC(C(O)C(=O)Nc1c2c(ccc1)cccc2)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H20N2O4/c27-21(23(29)25-19-13-5-9-15-7-1-3-11-17(15)19)22(28)24(30)26-20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21-22,27-28H,(H,25,29)(H,26,30)/t21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.93408  SlogP: 3.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079518  Sterimol/B1: 2.20533  Sterimol/B2: 2.54637  Sterimol/B3: 5.8906
  Sterimol/B4: 6.35228  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 650.463  Positive charged surface: 333.464  Negative charged surface: 296.484  Volume: 374.875
  Hydrophobic surface: 515.154  Hydrophilic surface: 135.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.