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PUBCHEM-ZINC05965462

 MMsINC code: MMs03465638
Type: Neutral
Formula: C14H17N
SMILES:   N(CC#C)(C)C1CCc2c(C1)cccc2
InChI:   InChI=1/C14H17N/c1-3-10-15(2)14-9-8-12-6-4-5-7-13(12)11-14/h1,4-7,14H,8-11H2,2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.297 g/mol  logS: -2.62209  SlogP: 2.10885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895565  Sterimol/B1: 1.969  Sterimol/B2: 3.8099  Sterimol/B3: 4.54845
  Sterimol/B4: 4.65505  Sterimol/L: 14.7517 
 
 Surface and Volume Properties
  Accessible surface: 435.459  Positive charged surface: 268.896  Negative charged surface: 166.563  Volume: 221.25
  Hydrophobic surface: 410.634  Hydrophilic surface: 24.825
 
 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


MMs03465639
PUBCHEM-ZINC05965462