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NCID-ZINC01717855

 MMsINC code: MMs02343281
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N)CCCNC
InChI:   InChI=1/C6H14N2O2/c1-8-4-2-3-5(7)6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.55178  SlogP: -0.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781621  Sterimol/B1: 2.58761  Sterimol/B2: 3.12308  Sterimol/B3: 3.14072
  Sterimol/B4: 3.96523  Sterimol/L: 12.1956 
 
 Surface and Volume Properties
  Accessible surface: 359.915  Positive charged surface: 284.879  Negative charged surface: 75.0362  Volume: 149.375
  Hydrophobic surface: 189.272  Hydrophilic surface: 170.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02343282
NCID-ZINC01717855