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PUBCHEM-ZINC06168423

 MMsINC code: MMs03576918
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(N(CC)CC)NC(CC)C
InChI:   InChI=1/C9H20N2O/c1-5-8(4)10-9(12)11(6-2)7-3/h8H,5-7H2,1-4H3,(H,10,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -1.00895  SlogP: 1.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246186  Sterimol/B1: 2.25807  Sterimol/B2: 2.88857  Sterimol/B3: 5.58721
  Sterimol/B4: 5.6372  Sterimol/L: 11.1774 
 
 Surface and Volume Properties
  Accessible surface: 413.385  Positive charged surface: 304.226  Negative charged surface: 109.159  Volume: 197.125
  Hydrophobic surface: 304.388  Hydrophilic surface: 108.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.