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ENAMINE-ZINC06551103

 MMsINC code: MMs01671493
Type: Tautomer
Formula: C13H19N
SMILES:   N(Cc1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C13H19N/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-13/h6-9,13-14H,2-5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.55522  SlogP: 3.29362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613697  Sterimol/B1: 2.72557  Sterimol/B2: 3.55269  Sterimol/B3: 3.73437
  Sterimol/B4: 3.93912  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 450.655  Positive charged surface: 314.697  Negative charged surface: 135.958  Volume: 217.125
  Hydrophobic surface: 432.981  Hydrophilic surface: 17.674
 
 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:


MMs01671492
ENAMINE-ZINC06551103