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OAKWOOD-ZINC02522735

 MMsINC code: MMs02544259
Type: Neutral
Formula: C6H14N2
SMILES:   N(C)C1CCN(C1)C
InChI:   InChI=1/C6H14N2/c1-7-6-3-4-8(2)5-6/h6-7H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8593 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: 0.106364  Sterimol/B1: 2.61754  Sterimol/B2: 2.78844  Sterimol/B3: 2.78904
  Sterimol/B4: 4.51222  Sterimol/L: 10.3621 
 
 Surface and Volume Properties
  Accessible surface: 315.588  Positive charged surface: 295.793  Negative charged surface: 19.7951  Volume: 133.5
  Hydrophobic surface: 286.26  Hydrophilic surface: 29.328
 
 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


MMs02544261
OAKWOOD-ZINC02522735


MMs02544260
OAKWOOD-ZINC02522735