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PUBCHEM-ZINC06079921

 MMsINC code: MMs03532518
Type: Neutral
Formula: C10H14N2
SMILES:   n1cc(ccc1)CC1NCCC1
InChI:   InChI=1/C10H14N2/c1-3-9(8-11-5-1)7-10-4-2-6-12-10/h1,3,5,8,10,12H,2,4,6-7H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.48109  SlogP: 1.37607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102409  Sterimol/B1: 2.65805  Sterimol/B2: 2.98228  Sterimol/B3: 3.50284
  Sterimol/B4: 4.94097  Sterimol/L: 12.1418 
 
 Surface and Volume Properties
  Accessible surface: 371.355  Positive charged surface: 290.471  Negative charged surface: 80.8841  Volume: 175.375
  Hydrophobic surface: 342.073  Hydrophilic surface: 29.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03532519
PUBCHEM-ZINC06079921