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NCID-ZINC01594941

 MMsINC code: MMs02249295
Type: Neutral
Formula: C13H28N2
SMILES:   N(CCN1CCCCCCC1)(CC)CC
InChI:   InChI=1/C13H28N2/c1-3-14(4-2)12-13-15-10-8-6-5-7-9-11-15/h3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.51188  SlogP: 2.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146172  Sterimol/B1: 2.3808  Sterimol/B2: 2.91102  Sterimol/B3: 4.91617
  Sterimol/B4: 6.42402  Sterimol/L: 12.8561 
 
 Surface and Volume Properties
  Accessible surface: 471.646  Positive charged surface: 386.25  Negative charged surface: 85.3967  Volume: 251.875
  Hydrophobic surface: 427.494  Hydrophilic surface: 44.152
 
 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


MMs02249296
NCID-ZINC01594941