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PUBCHEM-ZINC05965063

 MMsINC code: MMs03465385
Type: Neutral
Formula: C10H18N2O
SMILES:   O=C1CC2N(N(C)C)C(C1)CCC2
InChI:   InChI=1/C10H18N2O/c1-11(2)12-8-4-3-5-9(12)7-10(13)6-8/h8-9H,3-7H2,1-2H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -0.02254  SlogP: 1.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383011  Sterimol/B1: 2.42906  Sterimol/B2: 3.58621  Sterimol/B3: 4.16205
  Sterimol/B4: 4.85114  Sterimol/L: 10.1733 
 
 Surface and Volume Properties
  Accessible surface: 362.801  Positive charged surface: 289.782  Negative charged surface: 73.019  Volume: 189.375
  Hydrophobic surface: 324.216  Hydrophilic surface: 38.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.