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PUBCHEM-ZINC01998714

 MMsINC code: MMs02841154
Type: Neutral
Formula: C11H13N
SMILES:   N(Cc1ccccc1)C(C#C)C
InChI:   InChI=1/C11H13N/c1-3-10(2)12-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.232 g/mol  logS: -2.37124  SlogP: 2.06431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929861  Sterimol/B1: 2.238  Sterimol/B2: 3.18176  Sterimol/B3: 3.25373
  Sterimol/B4: 5.25462  Sterimol/L: 12.4286 
 
 Surface and Volume Properties
  Accessible surface: 408.113  Positive charged surface: 221.229  Negative charged surface: 186.884  Volume: 184.5
  Hydrophobic surface: 354.843  Hydrophilic surface: 53.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02841155
PUBCHEM-ZINC01998714