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PUBCHEM-ZINC05849941

 MMsINC code: MMs03416154
Type: Neutral
Formula: C12H22N2
SMILES:   N1C2C(CCC3C2NCCC3)CCC1
InChI:   InChI=1/C12H22N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h9-14H,1-8H2/t9-,10+,11+,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -0.93422  SlogP: 1.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139023  Sterimol/B1: 2.49624  Sterimol/B2: 3.51378  Sterimol/B3: 3.85636
  Sterimol/B4: 5.02286  Sterimol/L: 11.7408 
 
 Surface and Volume Properties
  Accessible surface: 397.463  Positive charged surface: 346.943  Negative charged surface: 50.5204  Volume: 208.75
  Hydrophobic surface: 371.657  Hydrophilic surface: 25.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03416155
PUBCHEM-ZINC05849941