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PUBCHEM-ZINC05925606

 MMsINC code: MMs03446312
Type: Neutral
Formula: C5H14N2
SMILES:   NC(CCN)CC
InChI:   InChI=1/C5H14N2/c1-2-5(7)3-4-6/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)=-3.10354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.29599  SlogP: 0.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122919  Sterimol/B1: 2.74545  Sterimol/B2: 3.08975  Sterimol/B3: 3.10285
  Sterimol/B4: 3.60263  Sterimol/L: 10.6582 
 
 Surface and Volume Properties
  Accessible surface: 306.605  Positive charged surface: 252.002  Negative charged surface: 54.6029  Volume: 123.875
  Hydrophobic surface: 172.268  Hydrophilic surface: 134.337
 
 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


MMs03446313
PUBCHEM-ZINC05925606