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ACROSORGANICS-ZINC01672490

 MMsINC code: MMs00010530
Type: Neutral
Formula: C6H14N2
SMILES:   N1(CCN(CC1)C)C
InChI:   InChI=1/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.46484  SlogP: -0.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110455  Sterimol/B1: 2.61061  Sterimol/B2: 2.87144  Sterimol/B3: 3.57797
  Sterimol/B4: 3.57833  Sterimol/L: 9.58056 
 
 Surface and Volume Properties
  Accessible surface: 307.105  Positive charged surface: 300.27  Negative charged surface: 6.83505  Volume: 131.375
  Hydrophobic surface: 300.27  Hydrophilic surface: 6.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00010532
ACROSORGANICS-ZINC01672490


MMs00010531
ACROSORGANICS-ZINC01672490