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PUBCHEM-ZINC06117381

 MMsINC code: MMs03546400
Type: Neutral
Formula: C12H15N
SMILES:   N1C2C(CCC1)Cc1c2cccc1
InChI:   InChI=1/C12H15N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-2,4,6,10,12-13H,3,5,7-8H2/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -1.93796  SlogP: 2.37887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723359  Sterimol/B1: 2.87083  Sterimol/B2: 2.93792  Sterimol/B3: 3.96916
  Sterimol/B4: 4.11287  Sterimol/L: 11.9458 
 
 Surface and Volume Properties
  Accessible surface: 379.71  Positive charged surface: 268.426  Negative charged surface: 111.284  Volume: 187.5
  Hydrophobic surface: 357.19  Hydrophilic surface: 22.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03546401
PUBCHEM-ZINC06117381