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PUBCHEM-ZINC02001661

 MMsINC code: MMs02843749
Type: Neutral
Formula: C12H17N
SMILES:   N1(CCc2c(C1)cccc2)CCC
InChI:   InChI=1/C12H17N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h3-6H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.96918  SlogP: 2.72107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057227  Sterimol/B1: 2.88741  Sterimol/B2: 3.23699  Sterimol/B3: 3.53812
  Sterimol/B4: 4.81334  Sterimol/L: 13.0175 
 
 Surface and Volume Properties
  Accessible surface: 404.682  Positive charged surface: 291.214  Negative charged surface: 113.469  Volume: 199.625
  Hydrophobic surface: 377.476  Hydrophilic surface: 27.206
 
 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


MMs02843750
PUBCHEM-ZINC02001661