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PUBCHEM-ZINC03609166

 MMsINC code: MMs03021220
Type: Neutral
Formula: C13H17N
SMILES:   N(CC(CC#C)c1ccccc1)(C)C
InChI:   InChI=1/C13H17N/c1-4-8-13(11-14(2)3)12-9-6-5-7-10-12/h1,5-7,9-10,13H,8,11H2,2-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -1.99293  SlogP: 2.35511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218535  Sterimol/B1: 2.3134  Sterimol/B2: 3.83994  Sterimol/B3: 4.84369
  Sterimol/B4: 5.47223  Sterimol/L: 12.1995 
 
 Surface and Volume Properties
  Accessible surface: 437.082  Positive charged surface: 301.742  Negative charged surface: 135.34  Volume: 220.125
  Hydrophobic surface: 424.328  Hydrophilic surface: 12.754
 
 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


MMs03021221
PUBCHEM-ZINC03609166