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PUBCHEM-ZINC03648202

 MMsINC code: MMs03033409
Type: Neutral
Formula: C26H22N2O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C26H22N2O3/c1-30-19-10-12-20(13-11-19)31-15-14-28-17-18(21-6-3-5-9-25(21)28)16-23-22-7-2-4-8-24(22)27-26(23)29/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.07169  SlogP: 5.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118378  Sterimol/B1: 3.44517  Sterimol/B2: 4.63211  Sterimol/B3: 6.11561
  Sterimol/B4: 7.65029  Sterimol/L: 18.6832 
 
 Surface and Volume Properties
  Accessible surface: 706.36  Positive charged surface: 428.989  Negative charged surface: 272.546  Volume: 399
  Hydrophobic surface: 605.318  Hydrophilic surface: 101.042
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.