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CHEMSTAR-ZINC01787110

 MMsINC code: MMs01079220
Type: Neutral
Formula: C26H24N2O4
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C26H24N2O4/c29-25(21-9-3-1-4-10-21)27-24(26(30)28-14-16-31-17-15-28)19-20-8-7-13-23(18-20)32-22-11-5-2-6-12-22/h1-13,18-19H,14-17H2,(H,27,29)/b24-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -6.01105  SlogP: 4.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898075  Sterimol/B1: 2.41441  Sterimol/B2: 3.52269  Sterimol/B3: 4.26887
  Sterimol/B4: 9.32324  Sterimol/L: 18.4888 
 
 Surface and Volume Properties
  Accessible surface: 696.729  Positive charged surface: 424.058  Negative charged surface: 272.67  Volume: 412.625
  Hydrophobic surface: 642.029  Hydrophilic surface: 54.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.