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NCID-ZINC01606857

 MMsINC code: MMs02258728
Type: Neutral
Formula: C6H14N2
SMILES:   N(C)C1CCC1NC
InChI:   InChI=1/C6H14N2/c1-7-5-3-4-6(5)8-2/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.3232  SlogP: -0.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144572  Sterimol/B1: 2.26862  Sterimol/B2: 2.64216  Sterimol/B3: 2.90531
  Sterimol/B4: 4.81365  Sterimol/L: 9.83717 
 
 Surface and Volume Properties
  Accessible surface: 325.831  Positive charged surface: 195.714  Negative charged surface: 12.4047  Volume: 135.5
  Hydrophobic surface: 281.982  Hydrophilic surface: 43.849
 
 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


MMs02258729
NCID-ZINC01606857


MMs02258730
NCID-ZINC01606857