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ENAMINE-ZINC04206803

 MMsINC code: MMs01534477
Type: Tautomer
Formula: C11H17N
SMILES:   NCCCc1ccc(cc1C)C
InChI:   InChI=1/C11H17N/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-6,8H,3-4,7,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.26088  SlogP: 2.19471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792954  Sterimol/B1: 2.63357  Sterimol/B2: 3.53551  Sterimol/B3: 3.60665
  Sterimol/B4: 4.749  Sterimol/L: 13.0166 
 
 Surface and Volume Properties
  Accessible surface: 402.26  Positive charged surface: 279.038  Negative charged surface: 123.222  Volume: 191.375
  Hydrophobic surface: 335.44  Hydrophilic surface: 66.82
 
 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:


MMs01534476
ENAMINE-ZINC04206803