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PUBCHEM-ZINC05356654

 MMsINC code: MMs03247220
Type: Neutral
Formula: C5H14N2
SMILES:   NCC(CN)(C)C
InChI:   InChI=1/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.42143  SlogP: -0.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384888  Sterimol/B1: 2.12163  Sterimol/B2: 2.36807  Sterimol/B3: 3.88001
  Sterimol/B4: 4.85676  Sterimol/L: 9.15234 
 
 Surface and Volume Properties
  Accessible surface: 293.17  Positive charged surface: 239.903  Negative charged surface: 53.2672  Volume: 124.125
  Hydrophobic surface: 150.775  Hydrophilic surface: 142.395
 
 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


MMs03247221
PUBCHEM-ZINC05356654