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ASINEX-ZINC00861822

 MMsINC code: MMs00197535
Type: Neutral
Formula: C24H16N2O6
SMILES:   Oc1cc(C)c(N2C(=O)c3c(cc4c(c3)C(=O)N(c3ccc(O)cc3C)C4=O)C2=O)c
c1
InChI:   InChI=1/C24H16N2O6/c1-11-7-13(27)3-5-19(11)25-21(29)15-9-17-18(10-16(15)22(25)30)24(32)26(23(17)31)20-6-4-14(28)8-12(20)2/h3-10,27-28H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.4 g/mol  logS: -5.72934  SlogP: 3.31584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361015  Sterimol/B1: 2.23729  Sterimol/B2: 3.97047  Sterimol/B3: 4.02448
  Sterimol/B4: 6.12955  Sterimol/L: 21.3896 
 
 Surface and Volume Properties
  Accessible surface: 667.677  Positive charged surface: 345.007  Negative charged surface: 322.67  Volume: 377.875
  Hydrophobic surface: 431.411  Hydrophilic surface: 236.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.