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ASINEX-ZINC06677398

 MMsINC code: MMs00442092
Type: Neutral
Formula: C10H20N2O2
SMILES:   OC(=O)C1CCN(CC1)CCN(C)C
InChI:   InChI=1/C10H20N2O2/c1-11(2)7-8-12-5-3-9(4-6-12)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: 0.30898  SlogP: 0.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577021  Sterimol/B1: 2.65059  Sterimol/B2: 2.87117  Sterimol/B3: 3.37593
  Sterimol/B4: 4.77554  Sterimol/L: 14.1041 
 
 Surface and Volume Properties
  Accessible surface: 429.972  Positive charged surface: 370.915  Negative charged surface: 59.057  Volume: 209
  Hydrophobic surface: 334.369  Hydrophilic surface: 95.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.