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PUBCHEM-ZINC06020656

 MMsINC code: MMs03495763
Type: Neutral
Formula: C7H14N2
SMILES:   NC(CCC(N)C)C#C
InChI:   InChI=1/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.37101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.62266  SlogP: 0.074308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144287  Sterimol/B1: 2.48955  Sterimol/B2: 3.19197  Sterimol/B3: 3.37789
  Sterimol/B4: 3.63576  Sterimol/L: 11.9197 
 
 Surface and Volume Properties
  Accessible surface: 354.282  Positive charged surface: 232.006  Negative charged surface: 122.275  Volume: 151.375
  Hydrophobic surface: 214.076  Hydrophilic surface: 140.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495764
PUBCHEM-ZINC06020656