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PUBCHEM-ZINC03091484

 MMsINC code: MMs02992276
Type: Neutral
Formula: C10H20N2
SMILES:   N(CC)(CC)C#CN(CC)CC
InChI:   InChI=1/C10H20N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.73532  SlogP: 1.58841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901939  Sterimol/B1: 2.27613  Sterimol/B2: 2.74855  Sterimol/B3: 3.29774
  Sterimol/B4: 6.71719  Sterimol/L: 10.2241 
 
 Surface and Volume Properties
  Accessible surface: 440.193  Positive charged surface: 346.636  Negative charged surface: 93.5568  Volume: 212.375
  Hydrophobic surface: 316.697  Hydrophilic surface: 123.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.