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NCID-ZINC01591854

 MMsINC code: MMs02246391
Type: Neutral
Formula: C6H14N2
SMILES:   N(CC(C)=C)CCN
InChI:   InChI=1/C6H14N2/c1-6(2)5-8-4-3-7/h8H,1,3-5,7H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.70221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.43798  SlogP: 0.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095458  Sterimol/B1: 2.27993  Sterimol/B2: 2.75867  Sterimol/B3: 3.15498
  Sterimol/B4: 4.85357  Sterimol/L: 11.1664 
 
 Surface and Volume Properties
  Accessible surface: 342.952  Positive charged surface: 267.083  Negative charged surface: 75.8696  Volume: 139.375
  Hydrophobic surface: 218.724  Hydrophilic surface: 124.228
 
 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


MMs02246392
NCID-ZINC01591854


MMs02246393
NCID-ZINC01591854