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ENAMINE-ZINC06650870

 MMsINC code: MMs01691695
Type: Tautomer
Formula: C12H17N
SMILES:   N(Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C12H17N/c1-2-6-11(7-3-1)10-13-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.0813  SlogP: 2.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716679  Sterimol/B1: 2.69216  Sterimol/B2: 3.57367  Sterimol/B3: 3.72817
  Sterimol/B4: 3.73977  Sterimol/L: 13.323 
 
 Surface and Volume Properties
  Accessible surface: 419.656  Positive charged surface: 289.464  Negative charged surface: 130.192  Volume: 199.875
  Hydrophobic surface: 403.129  Hydrophilic surface: 16.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01691694
ENAMINE-ZINC06650870