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PUBCHEM-ZINC03650154

 MMsINC code: MMs03033740
Type: Neutral
Formula: C5H14N2
SMILES:   NCC(CCN)C
InChI:   InChI=1/C5H14N2/c1-5(4-7)2-3-6/h5H,2-4,6-7H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.19006 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: 0.136387  Sterimol/B1: 2.04723  Sterimol/B2: 2.57304  Sterimol/B3: 3.34545
  Sterimol/B4: 4.71982  Sterimol/L: 10.4057 
 
 Surface and Volume Properties
  Accessible surface: 307.185  Positive charged surface: 259.365  Negative charged surface: 47.8198  Volume: 121.75
  Hydrophobic surface: 158.927  Hydrophilic surface: 148.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033741
PUBCHEM-ZINC03650154