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NANOSIN-ZINC04661900

 MMsINC code: MMs02209257
Type: Neutral
Formula: C23H18N2O3
SMILES:   O1C(=N\C(=C\C(=C/c2ccccc2)\C)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C23H18N2O3/c1-15(13-17-9-5-3-6-10-17)14-19-23(26)27-22(24-19)20-16(2)28-25-21(20)18-11-7-4-8-12-18/h3-14H,1-2H3/b15-13+,19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -7.5616  SlogP: 4.94082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181521  Sterimol/B1: 2.06015  Sterimol/B2: 3.55776  Sterimol/B3: 6.5212
  Sterimol/B4: 10.1294  Sterimol/L: 15.0046 
 
 Surface and Volume Properties
  Accessible surface: 643.735  Positive charged surface: 319.995  Negative charged surface: 323.74  Volume: 356.625
  Hydrophobic surface: 553.953  Hydrophilic surface: 89.782
 
 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.