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NCID-ZINC05545787

 MMsINC code: MMs02473823
Type: Neutral
Formula: C32H22N4O4
SMILES:   O=C1c2c(ccc3nc([nH]c23)/C(/NC(=O)c2ccccc2)=C/c2ccc(NC(=O)C)c
c2)C(=O)c2c1cccc2
InChI:   InChI=1/C32H22N4O4/c1-18(37)33-21-13-11-19(12-14-21)17-26(35-32(40)20-7-3-2-4-8-20)31-34-25-16-15-24-27(28(25)36-31)30(39)23-10-6-5-9-22(23)29(24)38/h2-17H,1H3,(H,33,37)(H,34,36)(H,35,40)/b26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.552 g/mol  logS: -8.59927  SlogP: 5.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200732  Sterimol/B1: 3.29029  Sterimol/B2: 3.49176  Sterimol/B3: 5.38992
  Sterimol/B4: 8.61675  Sterimol/L: 22.9938 
 
 Surface and Volume Properties
  Accessible surface: 818.257  Positive charged surface: 437.483  Negative charged surface: 380.773  Volume: 483.375
  Hydrophobic surface: 652.879  Hydrophilic surface: 165.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.