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CHEMBLOCK-ZINC03669112

 MMsINC code: MMs00539940
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C24H22N2O5/c1-2-14-31-19-7-5-6-17(15-19)23(28)25-18-12-10-16(11-13-18)22(27)26-21-9-4-3-8-20(21)24(29)30/h3-13,15H,2,14H2,1H3,(H,25,28)(H,26,27)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.87362  SlogP: 4.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016931  Sterimol/B1: 2.88459  Sterimol/B2: 3.64807  Sterimol/B3: 3.91085
  Sterimol/B4: 6.86112  Sterimol/L: 23.9039 
 
 Surface and Volume Properties
  Accessible surface: 722.871  Positive charged surface: 429.449  Negative charged surface: 293.421  Volume: 393.5
  Hydrophobic surface: 540.976  Hydrophilic surface: 181.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00539941
CHEMBLOCK-ZINC03669112