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IFLAB-ZINC04032827

 MMsINC code: MMs02007966
Type: Neutral
Formula: C22H20N2O4
SMILES:   O1c2cc(ccc2OC1)\C=C/C(=O)NCCC1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C22H20N2O4/c1-14-2-5-16-12-17(22(26)24-18(16)10-14)8-9-23-21(25)7-4-15-3-6-19-20(11-15)28-13-27-19/h2-7,10-12H,8-9,13H2,1H3,(H,23,25)(H,24,26)/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -4.98201  SlogP: 3.27892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592086  Sterimol/B1: 3.13736  Sterimol/B2: 4.50619  Sterimol/B3: 4.58734
  Sterimol/B4: 6.81248  Sterimol/L: 18.2679 
 
 Surface and Volume Properties
  Accessible surface: 660.646  Positive charged surface: 416.142  Negative charged surface: 244.503  Volume: 356.5
  Hydrophobic surface: 512.701  Hydrophilic surface: 147.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.