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ACROSORGANICS-ZINC01685531

 MMsINC code: MMs00010901
Type: Neutral
Formula: C12H28N2
SMILES:   NCCCCCCCCCCCCN
InChI:   InChI=1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.41637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -2.87166  SlogP: 2.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185351  Sterimol/B1: 2.12359  Sterimol/B2: 2.37498  Sterimol/B3: 2.37586
  Sterimol/B4: 3.00569  Sterimol/L: 20.4324 
 
 Surface and Volume Properties
  Accessible surface: 532.826  Positive charged surface: 465.204  Negative charged surface: 67.6218  Volume: 252.125
  Hydrophobic surface: 396.586  Hydrophilic surface: 136.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00010902
ACROSORGANICS-ZINC01685531