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SIAL-ZINC03086274

 MMsINC code: MMs03914987
Type: Neutral
Formula: C19H15N
SMILES:   N#CC(Cc1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C19H15N/c20-14-19(16-6-2-1-3-7-16)13-15-10-11-17-8-4-5-9-18(17)12-15/h1-12,19H,13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=70.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.336 g/mol  logS: -5.37909  SlogP: 4.68965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377587  Sterimol/B1: 2.7195  Sterimol/B2: 3.67985  Sterimol/B3: 4.23157
  Sterimol/B4: 4.78216  Sterimol/L: 16.3208 
 
 Surface and Volume Properties
  Accessible surface: 508.81  Positive charged surface: 255.652  Negative charged surface: 242.239  Volume: 271.25
  Hydrophobic surface: 455.289  Hydrophilic surface: 53.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.