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PUBCHEM-ZINC06375797

 MMsINC code: MMs03691673
Type: Neutral
Formula: C12H15N
SMILES:   N1(CC=CCC1c1ccccc1)C
InChI:   InChI=1/C12H15N/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-8,12H,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -1.79291  SlogP: 2.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172884  Sterimol/B1: 2.37608  Sterimol/B2: 3.12137  Sterimol/B3: 3.94361
  Sterimol/B4: 6.02767  Sterimol/L: 12.0606 
 
 Surface and Volume Properties
  Accessible surface: 383.373  Positive charged surface: 270.437  Negative charged surface: 112.936  Volume: 192.625
  Hydrophobic surface: 342.569  Hydrophilic surface: 40.804
 
 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


MMs03691674
PUBCHEM-ZINC06375797