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ENAMINE-ZINC05271535

 MMsINC code: MMs01606818
Type: Neutral
Formula: C23H16N2O4
SMILES:   O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C23H16N2O4/c1-14-8-9-25-12-18(24-20(25)10-14)23(27)28-13-16-11-21(26)29-19-7-6-15-4-2-3-5-17(15)22(16)19/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.391 g/mol  logS: -6.5487  SlogP: 4.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948909  Sterimol/B1: 2.62809  Sterimol/B2: 2.81224  Sterimol/B3: 4.66104
  Sterimol/B4: 6.31116  Sterimol/L: 19.2697 
 
 Surface and Volume Properties
  Accessible surface: 640.888  Positive charged surface: 330.675  Negative charged surface: 301.514  Volume: 351.125
  Hydrophobic surface: 501.048  Hydrophilic surface: 139.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.