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CHEMDIV-ZINC00178828

 MMsINC code: MMs00835947
Type: Tautomer
Formula: C13H16N2
SMILES:   N#CCN1CC(CCC1)c1ccccc1
InChI:   InChI=1/C13H16N2/c14-8-10-15-9-4-7-13(11-15)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7,9-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.12211  SlogP: 2.38958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14899  Sterimol/B1: 3.49047  Sterimol/B2: 3.54103  Sterimol/B3: 4.06047
  Sterimol/B4: 4.81674  Sterimol/L: 14.1333 
 
 Surface and Volume Properties
  Accessible surface: 431.699  Positive charged surface: 284.332  Negative charged surface: 147.367  Volume: 217.625
  Hydrophobic surface: 345.725  Hydrophilic surface: 85.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00835946
CHEMDIV-ZINC00178828