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PUBCHEM-ZINC05161069

 MMsINC code: MMs03216538
Type: Neutral
Formula: C28H17N
SMILES:   n1c2c(c3cc(ccc3cc2)C)c2c3c4c(c5c2cccc5)cccc4ccc13
InChI:   InChI=1/C28H17N/c1-16-9-10-17-11-13-23-26(22(17)15-16)27-21-7-3-2-6-19(21)20-8-4-5-18-12-14-24(29-23)28(27)25(18)20/h2-15H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.451 g/mol  logS: -11.257  SlogP: 7.74702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447791  Sterimol/B1: 2.21134  Sterimol/B2: 4.15607  Sterimol/B3: 4.5245
  Sterimol/B4: 8.2514  Sterimol/L: 14.9072 
 
 Surface and Volume Properties
  Accessible surface: 564.689  Positive charged surface: 282.38  Negative charged surface: 241.335  Volume: 359.5
  Hydrophobic surface: 539.378  Hydrophilic surface: 25.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.