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ALFAAESAR-ZINC01675835

 MMsINC code: MMs00021728
Type: Neutral
Formula: C13H13N
SMILES:   Nc1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.254 g/mol  logS: -3.22214  SlogP: 2.85957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142166  Sterimol/B1: 2.20302  Sterimol/B2: 3.62304  Sterimol/B3: 3.62423
  Sterimol/B4: 4.93924  Sterimol/L: 12.3954 
 
 Surface and Volume Properties
  Accessible surface: 406.384  Positive charged surface: 246.071  Negative charged surface: 160.313  Volume: 200.5
  Hydrophobic surface: 345.542  Hydrophilic surface: 60.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.