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PUBCHEM-ZINC06864829

 MMsINC code: MMs03882981
Type: Neutral
Formula: C24H20N2O4
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C24H20N2O4/c27-22-17-6-1-2-7-18(17)23(28)26(22)15-11-9-14(10-12-15)21-13-19(24(29)30)16-5-3-4-8-20(16)25-21/h3-5,8-13,17-18H,1-2,6-7H2,(H,29,30)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.542 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: 0.0233499  Sterimol/B1: 3.29951  Sterimol/B2: 3.61594  Sterimol/B3: 3.84679
  Sterimol/B4: 7.10158  Sterimol/L: 19.1066 
 
 Surface and Volume Properties
  Accessible surface: 637.316  Positive charged surface: 369.851  Negative charged surface: 256.394  Volume: 367.375
  Hydrophobic surface: 478.44  Hydrophilic surface: 158.876
 
 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


MMs03882982
PUBCHEM-ZINC06864829