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NCID-ZINC02047993

 MMsINC code: MMs02379940
Type: Tautomer
Formula: C15H23N
SMILES:   N1(CCC(CCC1)C)CCc1ccccc1
InChI:   InChI=1/C15H23N/c1-14-6-5-11-16(12-9-14)13-10-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -2.78894  SlogP: 3.35107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765655  Sterimol/B1: 3.11127  Sterimol/B2: 3.17337  Sterimol/B3: 3.44149
  Sterimol/B4: 4.5299  Sterimol/L: 15.456 
 
 Surface and Volume Properties
  Accessible surface: 473.564  Positive charged surface: 342.959  Negative charged surface: 130.604  Volume: 247.625
  Hydrophobic surface: 453.643  Hydrophilic surface: 19.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02379939
NCID-ZINC02047993