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PUBCHEM-ZINC01852881

 MMsINC code: MMs02826738
Type: Neutral
Formula: C13H15N
SMILES:   N1(C2C(=CCC1)c1c(C2)cccc1)C
InChI:   InChI=1/C13H15N/c1-14-8-4-7-12-11-6-3-2-5-10(11)9-13(12)14/h2-3,5-7,13H,4,8-9H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.27 g/mol  logS: -1.98637  SlogP: 2.33017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488384  Sterimol/B1: 2.30389  Sterimol/B2: 2.61665  Sterimol/B3: 3.12442
  Sterimol/B4: 6.10861  Sterimol/L: 11.6956 
 
 Surface and Volume Properties
  Accessible surface: 392.665  Positive charged surface: 286.336  Negative charged surface: 106.329  Volume: 200.75
  Hydrophobic surface: 376.179  Hydrophilic surface: 16.486
 
 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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Ions/Tautomers related molecules


MMs02826739
PUBCHEM-ZINC01852881