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CHEMBLOCK-ZINC01438733

 MMsINC code: MMs00525899
Type: Neutral
Formula: C25H20N2O4
SMILES:   O(Cc1ccc(cc1)C)c1cc(ccc1)\C=C(\C(=O)Nc1cc(ccc1)C(O)=O)/C#N
InChI:   InChI=1/C25H20N2O4/c1-17-8-10-18(11-9-17)16-31-23-7-2-4-19(13-23)12-21(15-26)24(28)27-22-6-3-5-20(14-22)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -6.50925  SlogP: 5.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215814  Sterimol/B1: 2.47389  Sterimol/B2: 3.5704  Sterimol/B3: 3.71818
  Sterimol/B4: 9.87078  Sterimol/L: 22.3644 
 
 Surface and Volume Properties
  Accessible surface: 725.073  Positive charged surface: 397.072  Negative charged surface: 328.001  Volume: 393.25
  Hydrophobic surface: 530.774  Hydrophilic surface: 194.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00525900
CHEMBLOCK-ZINC01438733