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NCID-ZINC01673552

 MMsINC code: MMs02309402
Type: Neutral
Formula: C12H15N
SMILES:   N#CC(CCCC)c1ccccc1
InChI:   InChI=1/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -3.54471  SlogP: 3.48398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102141  Sterimol/B1: 2.89724  Sterimol/B2: 3.77717  Sterimol/B3: 3.86684
  Sterimol/B4: 5.47206  Sterimol/L: 13.5115 
 
 Surface and Volume Properties
  Accessible surface: 412.601  Positive charged surface: 252.394  Negative charged surface: 160.206  Volume: 199.125
  Hydrophobic surface: 329.088  Hydrophilic surface: 83.513
 
 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.