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NCID-ZINC01717681

 MMsINC code: MMs02343107
Type: Neutral
Formula: C10H22N2O
SMILES:   OCC(CN(C)C)C1NCCCC1
InChI:   InChI=1/C10H22N2O/c1-12(2)7-9(8-13)10-5-3-4-6-11-10/h9-11,13H,3-8H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: 0.11669  SlogP: 0.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216289  Sterimol/B1: 2.46359  Sterimol/B2: 2.96808  Sterimol/B3: 4.84695
  Sterimol/B4: 5.88915  Sterimol/L: 11.8067 
 
 Surface and Volume Properties
  Accessible surface: 417.589  Positive charged surface: 379.147  Negative charged surface: 38.4421  Volume: 209.25
  Hydrophobic surface: 357.388  Hydrophilic surface: 60.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02343108
NCID-ZINC01717681