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PUBCHEM-ZINC06032403

 MMsINC code: MMs03505123
Type: Neutral
Formula: C12H15N
SMILES:   N(Cc1ccccc1)(C(C#C)C)C
InChI:   InChI=1/C12H15N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -2.50219  SlogP: 2.40651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162956  Sterimol/B1: 2.32052  Sterimol/B2: 2.77589  Sterimol/B3: 4.40884
  Sterimol/B4: 4.98267  Sterimol/L: 12.4844 
 
 Surface and Volume Properties
  Accessible surface: 405.175  Positive charged surface: 239.883  Negative charged surface: 165.292  Volume: 200.25
  Hydrophobic surface: 367.675  Hydrophilic surface: 37.5
 
 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


MMs03505124
PUBCHEM-ZINC06032403