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ASINEX-ZINC04298703

 MMsINC code: MMs00323388
Type: Tautomer
Formula: C11H13N
SMILES:   N(C(C)c1ccccc1)CC#C
InChI:   InChI=1/C11H13N/c1-3-9-12-10(2)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)=24.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.232 g/mol  logS: -2.37124  SlogP: 2.06591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140591  Sterimol/B1: 2.26918  Sterimol/B2: 2.35003  Sterimol/B3: 4.32919
  Sterimol/B4: 5.58086  Sterimol/L: 12.632 
 
 Surface and Volume Properties
  Accessible surface: 397.895  Positive charged surface: 211.925  Negative charged surface: 185.97  Volume: 183.75
  Hydrophobic surface: 339.988  Hydrophilic surface: 57.907
 
 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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Parent related molecule:


MMs00323387
ASINEX-ZINC04298703