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OAKWOOD-ZINC02556785

 MMsINC code: MMs02546023
Type: Neutral
Formula: C6H14N2
SMILES:   N1CC(N(C)C)CC1
InChI:   InChI=1/C6H14N2/c1-8(2)6-3-4-7-5-6/h6-7H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.39402  SlogP: -0.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126022  Sterimol/B1: 2.50516  Sterimol/B2: 2.51868  Sterimol/B3: 3.00768
  Sterimol/B4: 4.73748  Sterimol/L: 8.95588 
 
 Surface and Volume Properties
  Accessible surface: 306.874  Positive charged surface: 288.097  Negative charged surface: 18.7765  Volume: 133.5
  Hydrophobic surface: 270.276  Hydrophilic surface: 36.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02546025
OAKWOOD-ZINC02556785


MMs02546024
OAKWOOD-ZINC02556785