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CHEMSTAR-ZINC04554348

 MMsINC code: MMs01117931
Type: Neutral
Formula: C24H20N2O4
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C24H20N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h3-8,11-13,17-18H,1-2,9-10H2,(H,29,30)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.06603  SlogP: 4.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110489  Sterimol/B1: 2.86605  Sterimol/B2: 2.93352  Sterimol/B3: 3.1438
  Sterimol/B4: 9.14081  Sterimol/L: 18.2612 
 
 Surface and Volume Properties
  Accessible surface: 636.486  Positive charged surface: 370.339  Negative charged surface: 255.31  Volume: 369.375
  Hydrophobic surface: 471.155  Hydrophilic surface: 165.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01117932
CHEMSTAR-ZINC04554348