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PUBCHEM-ZINC05793196

 MMsINC code: MMs03388417
Type: Neutral
Formula: C8H14N2
SMILES:   n1(cc(cc1C)C)CCN
InChI:   InChI=1/C8H14N2/c1-7-5-8(2)10(6-7)4-3-9/h5-6H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: 0.11267  SlogP: 1.33004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868891  Sterimol/B1: 2.45522  Sterimol/B2: 2.66828  Sterimol/B3: 3.02761
  Sterimol/B4: 5.59572  Sterimol/L: 11.1357 
 
 Surface and Volume Properties
  Accessible surface: 358.808  Positive charged surface: 258.881  Negative charged surface: 99.927  Volume: 159.625
  Hydrophobic surface: 271.628  Hydrophilic surface: 87.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03388418
PUBCHEM-ZINC05793196