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CHEMSTAR-ZINC04554342

 MMsINC code: MMs01117925
Type: Neutral
Formula: C24H18N2O4
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C24H18N2O4/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/h1-8,11-13,17-18H,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)=106.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -4.90171  SlogP: 4.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868517  Sterimol/B1: 2.89696  Sterimol/B2: 2.90117  Sterimol/B3: 3.17483
  Sterimol/B4: 9.01019  Sterimol/L: 18.2222 
 
 Surface and Volume Properties
  Accessible surface: 632.777  Positive charged surface: 349.896  Negative charged surface: 272.045  Volume: 363.25
  Hydrophobic surface: 435.506  Hydrophilic surface: 197.271
 
 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


MMs01117926
CHEMSTAR-ZINC04554342