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PUBCHEM-ZINC00988644

 MMsINC code: MMs02750775
Type: Neutral
Formula: C23H17NO
SMILES:   O=C(c1c(c2c(nc1C)cccc2)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H17NO/c1-16-21(23(25)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)19-14-8-9-15-20(19)24-16/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.395 g/mol  logS: -6.786  SlogP: 5.44122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224131  Sterimol/B1: 2.37162  Sterimol/B2: 3.05856  Sterimol/B3: 5.74189
  Sterimol/B4: 9.99934  Sterimol/L: 14.5659 
 
 Surface and Volume Properties
  Accessible surface: 559.981  Positive charged surface: 309.828  Negative charged surface: 246.242  Volume: 325.5
  Hydrophobic surface: 523.8  Hydrophilic surface: 36.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.