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PUBCHEM-ZINC05826882

 MMsINC code: MMs03403426
Type: Neutral
Formula: C17H15N
SMILES:   N1(Cc2c(-c3c(C1)cccc3)cccc2)CC#C
InChI:   InChI=1/C17H15N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h1,3-10H,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.314 g/mol  logS: -4.72376  SlogP: 3.83521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15139  Sterimol/B1: 2.11068  Sterimol/B2: 2.3201  Sterimol/B3: 4.52652
  Sterimol/B4: 8.62181  Sterimol/L: 12.1294 
 
 Surface and Volume Properties
  Accessible surface: 462.939  Positive charged surface: 251.75  Negative charged surface: 208.523  Volume: 247.25
  Hydrophobic surface: 422.261  Hydrophilic surface: 40.678
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03403427
PUBCHEM-ZINC05826882