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ACROSORGANICS-ZINC02001519

 MMsINC code: MMs00012245
Type: Neutral
Formula: C6H14N2
SMILES:   NC1CC(N)CCC1
InChI:   InChI=1/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.07788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.07082  SlogP: 0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186605  Sterimol/B1: 2.48232  Sterimol/B2: 2.78389  Sterimol/B3: 3.10698
  Sterimol/B4: 5.38819  Sterimol/L: 9.16084 
 
 Surface and Volume Properties
  Accessible surface: 300.162  Positive charged surface: 249.693  Negative charged surface: 50.469  Volume: 128.75
  Hydrophobic surface: 180.13  Hydrophilic surface: 120.032
 
 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


MMs00012246
ACROSORGANICS-ZINC02001519