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NANOSIN-ZINC04737562

 MMsINC code: MMs02210007
Type: Neutral
Formula: C24H18N2O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(O\N=C/1\C=C(C)C(=O)C=C\1C(C)C
)cc2
InChI:   InChI=1/C24H18N2O4/c1-12(2)16-11-19(27)13(3)10-18(16)26-29-20-9-8-17-21-22(20)23(28)14-6-4-5-7-15(14)24(21)30-25-17/h4-12H,1-3H3/b26-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -7.75346  SlogP: 4.8854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209202  Sterimol/B1: 2.1276  Sterimol/B2: 3.43382  Sterimol/B3: 7.50899
  Sterimol/B4: 7.97942  Sterimol/L: 15.8889 
 
 Surface and Volume Properties
  Accessible surface: 630.625  Positive charged surface: 351.436  Negative charged surface: 273.653  Volume: 367.875
  Hydrophobic surface: 490.951  Hydrophilic surface: 139.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.