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NCID-ZINC01720436

 MMsINC code: MMs02345457
Type: Neutral
Formula: C5H14N2
SMILES:   NC(CC(N)C)C
InChI:   InChI=1/C5H14N2/c1-4(6)3-5(2)7/h4-5H,3,6-7H2,1-2H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.04356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.17055  SlogP: 0.0709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217791  Sterimol/B1: 2.28032  Sterimol/B2: 3.14694  Sterimol/B3: 3.28843
  Sterimol/B4: 4.01192  Sterimol/L: 9.67092 
 
 Surface and Volume Properties
  Accessible surface: 303.701  Positive charged surface: 237.62  Negative charged surface: 66.0812  Volume: 122.75
  Hydrophobic surface: 156.238  Hydrophilic surface: 147.463
 
 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


MMs02345458
NCID-ZINC01720436