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NCID-ZINC05608099

 MMsINC code: MMs02480262
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N)C1CCCN(C1)C
InChI:   InChI=1/C7H14N2O/c1-9-4-2-3-6(5-9)7(8)10/h6H,2-5H2,1H3,(H2,8,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.18898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.07585  SlogP: -0.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131077  Sterimol/B1: 2.40225  Sterimol/B2: 2.73838  Sterimol/B3: 2.91683
  Sterimol/B4: 5.97285  Sterimol/L: 9.91662 
 
 Surface and Volume Properties
  Accessible surface: 330.905  Positive charged surface: 277.61  Negative charged surface: 53.2946  Volume: 148.875
  Hydrophobic surface: 230.406  Hydrophilic surface: 100.499
 
 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


MMs02480263
NCID-ZINC05608099