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PUBCHEM-ZINC02008272

 MMsINC code: MMs02847605
Type: Neutral
Formula: C14H19N
SMILES:   N1(CCc2c(C1)cccc2)CC1CCC1
InChI:   InChI=1/C14H19N/c1-2-7-14-11-15(9-8-13(14)6-1)10-12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.58413  SlogP: 3.11117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936609  Sterimol/B1: 3.11877  Sterimol/B2: 3.55785  Sterimol/B3: 3.76337
  Sterimol/B4: 4.95251  Sterimol/L: 13.8001 
 
 Surface and Volume Properties
  Accessible surface: 447.554  Positive charged surface: 198.832  Negative charged surface: 89.5946  Volume: 225.125
  Hydrophobic surface: 444.234  Hydrophilic surface: 3.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02847606
PUBCHEM-ZINC02008272