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NCID-ZINC01594937

 MMsINC code: MMs02249288
Type: Neutral
Formula: C12H26N2
SMILES:   N(CCN1CCCCCC1)(CC)CC
InChI:   InChI=1/C12H26N2/c1-3-13(4-2)11-12-14-9-7-5-6-8-10-14/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -0.99666  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138658  Sterimol/B1: 2.34918  Sterimol/B2: 3.6636  Sterimol/B3: 3.864
  Sterimol/B4: 6.12711  Sterimol/L: 13.2214 
 
 Surface and Volume Properties
  Accessible surface: 461.903  Positive charged surface: 380.888  Negative charged surface: 81.0153  Volume: 235.125
  Hydrophobic surface: 416.258  Hydrophilic surface: 45.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02249289
NCID-ZINC01594937