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PUBCHEM-ZINC05764290

 MMsINC code: MMs03377776
Type: Neutral
Formula: C12H17N
SMILES:   NC1(CCCc2c(C1)cccc2)C
InChI:   InChI=1/C12H17N/c1-12(13)8-4-7-10-5-2-3-6-11(10)9-12/h2-3,5-6H,4,7-9,13H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.33934  SlogP: 2.28274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18212  Sterimol/B1: 2.99444  Sterimol/B2: 3.31188  Sterimol/B3: 3.53681
  Sterimol/B4: 5.62826  Sterimol/L: 10.9423 
 
 Surface and Volume Properties
  Accessible surface: 373.741  Positive charged surface: 256.958  Negative charged surface: 116.782  Volume: 196
  Hydrophobic surface: 319.281  Hydrophilic surface: 54.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03377777
PUBCHEM-ZINC05764290