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PUBCHEM-ZINC06625653

 MMsINC code: MMs03827857
Type: Neutral
Formula: C10H14N2
SMILES:   n1cc(ccc1)C1NCCC1C
InChI:   InChI=1/C10H14N2/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-3,5,7-8,10,12H,4,6H2,1H3/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.62139  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210912  Sterimol/B1: 2.18025  Sterimol/B2: 2.54213  Sterimol/B3: 4.18535
  Sterimol/B4: 4.8535  Sterimol/L: 10.8695 
 
 Surface and Volume Properties
  Accessible surface: 357.371  Positive charged surface: 270.795  Negative charged surface: 86.5755  Volume: 174.75
  Hydrophobic surface: 303.897  Hydrophilic surface: 53.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03827858
PUBCHEM-ZINC06625653