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ALFAAESAR-ZINC02390025

 MMsINC code: MMs00023127
Type: Neutral
Formula: C10H11N
SMILES:   N#CCc1ccc(cc1)CC
InChI:   InChI=1/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.205 g/mol  logS: -2.78642  SlogP: 2.31502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910045  Sterimol/B1: 2.06777  Sterimol/B2: 3.61612  Sterimol/B3: 3.6199
  Sterimol/B4: 4.16834  Sterimol/L: 12.337 
 
 Surface and Volume Properties
  Accessible surface: 366.851  Positive charged surface: 221.239  Negative charged surface: 145.612  Volume: 164.5
  Hydrophobic surface: 266.05  Hydrophilic surface: 100.801
 
 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: no related molecules available.